6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene

C198H225N15 — CID 132540943

IUPAC6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5c(cc6nc(cc6c6ccc([nH]6)c6cc7nc6cc6[nH]c(cc6c6ccc([nH]6)c6cc8[nH]c6cc6nc(cc6c6ccc5[nH]6)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([nH]5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c8-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)C=C5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc([nH]6)c7-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)C=C5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)[nH]4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C198H225N15/c1-181(2,3)118-73-109(74-119(91-118)182(4,5)6)172-148-61-67-154(202-148)175(112-79-124(187(19,20)21)94-125(80-112)188(22,23)24)166-100-136-142-55-57-144(199-142)138-102-168-177(114-83-128(191(31,32)33)96-129(84-114)192(34,35)36)156-69-63-150(204-156)173(110-75-120(183(7,8)9)92-121(76-110)184(10,11)12)152-65-71-158(206-152)179(116-87-132(195(43,44)45)98-133(88-116)196(46,47)48)170-104-140(164(212-170)107-162(138)210-168)146-59-60-147(201-146)141-105-171-180(117-89-134(197(49,50)51)99-135(90-117)198(52,53)54)159-72-66-153(207-159)174(111-77-122(185(13,14)15)93-123(78-111)186(16,17)18)151-64-70-157(205-151)178(115-85-130(193(37,38)39)97-131(86-115)194(40,41)42)169-103-139(163(211-169)108-165(141)213-171)145-58-56-143(200-145)137-101-167(209-161(137)106-160(136)208-166)176(155-68-62-149(172)203-155)113-81-126(189(25,26)27)95-127(82-113)190(28,29)30/h55-108,199-202,204-205,209,212-213H,1-54H3/b142-136-,143-137-,144-138-,145-139-,146-140-,147-141-,160-106+,161-106+,162-107-,163-108-,164-107-,165-108+,172-148-,172-149-,173-150-,173-152-,174-151-,174-153-,175-154-,175-166-,176-155-,176-167-,177-156-,177-168-,178-157-,178-169-,179-158-,179-170-,180-159-,180-171-
InChIKeyADKUFUCVYMYFKU-HBJBOFSNSA-N
MW2815.08 g/mol
LogP55.86
Rot. Bonds9

About 6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene

6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene (PubChem CID 132540943) has the molecular formula C198H225N15 and a molecular weight of 2815.08 g/mol. Its IUPAC name is 6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene.

Molecular Properties

Compound Name6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene
PubChem CID132540943
Molecular FormulaC198H225N15
Molecular Weight2815.08 g/mol
Exact Mass2812.81
IUPAC Name6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5c(cc6nc(cc6c6ccc([nH]6)c6cc7nc6cc6[nH]c(cc6c6ccc([nH]6)c6cc8[nH]c6cc6nc(cc6c6ccc5[nH]6)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([nH]5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c8-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)C=C5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc([nH]6)c7-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)C=C5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)[nH]4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C198H225N15/c1-181(2,3)118-73-109(74-119(91-118)182(4,5)6)172-148-61-67-154(202-148)175(112-79-124(187(19,20)21)94-125(80-112)188(22,23)24)166-100-136-142-55-57-144(199-142)138-102-168-177(114-83-128(191(31,32)33)96-129(84-114)192(34,35)36)156-69-63-150(204-156)173(110-75-120(183(7,8)9)92-121(76-110)184(10,11)12)152-65-71-158(206-152)179(116-87-132(195(43,44)45)98-133(88-116)196(46,47)48)170-104-140(164(212-170)107-162(138)210-168)146-59-60-147(201-146)141-105-171-180(117-89-134(197(49,50)51)99-135(90-117)198(52,53)54)159-72-66-153(207-159)174(111-77-122(185(13,14)15)93-123(78-111)186(16,17)18)151-64-70-157(205-151)178(115-85-130(193(37,38)39)97-131(86-115)194(40,41)42)169-103-139(163(211-169)108-165(141)213-171)145-58-56-143(200-145)137-101-167(209-161(137)106-160(136)208-166)176(155-68-62-149(172)203-155)113-81-126(189(25,26)27)95-127(82-113)190(28,29)30/h55-108,199-202,204-205,209,212-213H,1-54H3/b142-136-,143-137-,144-138-,145-139-,146-140-,147-141-,160-106+,161-106+,162-107-,163-108-,164-107-,165-108+,172-148-,172-149-,173-150-,173-152-,174-151-,174-153-,175-154-,175-166-,176-155-,176-167-,177-156-,177-168-,178-157-,178-169-,179-158-,179-170-,180-159-,180-171-
InChIKeyADKUFUCVYMYFKU-HBJBOFSNSA-N
XLogP55.86
TPSA219.45 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002815.08
LogP ≤ 555.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Analyze 6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 102263484
CID 102263484
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
CID 10235241
5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
CID 135491289
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
4-[8,18,27,32,37-pentakis(3,5-ditert-butylphenyl)-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1(40),2(24),3(21),4,6,8,10,12(47),13,15,17,19,22(45),23(44),25,27,29,31,33(42),34,36,38-docosaen-13-yl]benzoic acid
CID 101466236
(4-bromophenyl)-[4-[20-[4-[(4-bromophenyl)diazenyl]phenyl]-10,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]diazene
CID 137158184
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene
CID 101423709
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
CID 135451953

Frequently Asked Questions

What is the IUPAC name of 6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene?
The IUPAC name of 6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene (CID 132540943) is 6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene.
What is the SMILES notation for 6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene?
The canonical SMILES for 6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5c(cc6nc(cc6c6ccc([nH]6)c6cc7nc6cc6[nH]c(cc6c6ccc([nH]6)c6cc8[nH]c6cc6nc(cc6c6ccc5[nH]6)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([nH]5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c8-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)C=C5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc([nH]6)c7-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)C=C5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)[nH]4)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene?
The InChIKey is ADKUFUCVYMYFKU-HBJBOFSNSA-N. The full InChI is InChI=1S/C198H225N15/c1-181(2,3)118-73-109(74-119(91-118)182(4,5)6)172-148-61-67-154(202-148)175(112-79-124(187(19,20)21)94-125(80-112)188(22,23)24)166-100-136-142-55-57-144(199-142)138-102-168-177(114-83-128(191(31,32)33)96-129(84-114)192(34,35)36)156-69-63-150(204-156)173(110-75-120(183(7,8)9)92-121(76-110)184(10,11)12)152-65-71-158(206-152)179(116-87-132(195(43,44)45)98-133(88-116)196(46,47)48)170-104-140(164(212-170)107-162(138)210-168)146-59-60-147(201-146)141-105-171-180(117-89-134(197(49,50)51)99-135(90-117)198(52,53)54)159-72-66-153(207-159)174(111-77-122(185(13,14)15)93-123(78-111)186(16,17)18)151-64-70-157(205-151)178(115-85-130(193(37,38)39)97-131(86-115)194(40,41)42)169-103-139(163(211-169)108-165(141)213-171)145-58-56-143(200-145)137-101-167(209-161(137)106-160(136)208-166)176(155-68-62-149(172)203-155)113-81-126(189(25,26)27)95-127(82-113)190(28,29)30/h55-108,199-202,204-205,209,212-213H,1-54H3/b142-136-,143-137-,144-138-,145-139-,146-140-,147-141-,160-106+,161-106+,162-107-,163-108-,164-107-,165-108+,172-148-,172-149-,173-150-,173-152-,174-151-,174-153-,175-154-,175-166-,176-155-,176-167-,177-156-,177-168-,178-157-,178-169-,179-158-,179-170-,180-159-,180-171-.
What are the key properties of 6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene?
6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene has a molecular weight of 2815.08 g/mol, XLogP of 55.86, 9 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene is sourced from PubChem (CID 132540943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).