7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene

C186H114 — CID 175687169

IUPAC7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3cc4c(-c5ccccc5)c5c6ccc7cc6c6cc(ccc6c5c(-c5ccccc5)c4cc3c2-c2ccccc2)c2ccc3c(c2)c2cc(ccc2c2c(-c4ccccc4)c4cc5c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5cc4c(-c4ccccc4)c32)c2ccc3c(c2)c2cc7ccc2c2c(-c4ccccc4)c4cc5c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5cc4c(-c4ccccc4)c32)cc1
InChIInChI=1S/C186H114/c1-19-55-115(56-20-1)163-151-109-157-158(110-152(151)164(116-57-21-2-22-58-116)176(128-81-45-14-46-82-128)175(163)127-79-43-13-44-80-127)170(122-69-33-8-34-70-122)182-140-98-92-134-104-146(140)145-103-133(91-97-139(145)181(182)169(157)121-67-31-7-32-68-121)135-93-99-141-147(105-135)149-107-137(95-101-143(149)185-173(125-75-39-11-40-76-125)160-112-154-153(111-159(160)171(183(141)185)123-71-35-9-36-72-123)165(117-59-23-3-24-60-117)177(129-83-47-15-48-84-129)178(130-85-49-16-50-86-130)166(154)118-61-25-4-26-62-118)138-96-102-144-150(108-138)148-106-136(134)94-100-142(148)184-172(124-73-37-10-38-74-124)161-113-155-156(114-162(161)174(186(144)184)126-77-41-12-42-78-126)168(120-65-29-6-30-66-120)180(132-89-53-18-54-90-132)179(131-87-51-17-52-88-131)167(155)119-63-27-5-28-64-119/h1-114H/b135-133-,136-134-,138-137+
InChIKeyAMZITIRGPGIRIZ-DRQKNLGQSA-N
MW2348.96 g/mol
LogP52.45
Rot. Bonds18

About 7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene

7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene (PubChem CID 175687169) has the molecular formula C186H114 and a molecular weight of 2348.96 g/mol. Its IUPAC name is 7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene.

Molecular Properties

Compound Name7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene
PubChem CID175687169
Molecular FormulaC186H114
Molecular Weight2348.96 g/mol
Exact Mass2346.89
IUPAC Name7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3cc4c(-c5ccccc5)c5c6ccc7cc6c6cc(ccc6c5c(-c5ccccc5)c4cc3c2-c2ccccc2)c2ccc3c(c2)c2cc(ccc2c2c(-c4ccccc4)c4cc5c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5cc4c(-c4ccccc4)c32)c2ccc3c(c2)c2cc7ccc2c2c(-c4ccccc4)c4cc5c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5cc4c(-c4ccccc4)c32)cc1
InChIInChI=1S/C186H114/c1-19-55-115(56-20-1)163-151-109-157-158(110-152(151)164(116-57-21-2-22-58-116)176(128-81-45-14-46-82-128)175(163)127-79-43-13-44-80-127)170(122-69-33-8-34-70-122)182-140-98-92-134-104-146(140)145-103-133(91-97-139(145)181(182)169(157)121-67-31-7-32-68-121)135-93-99-141-147(105-135)149-107-137(95-101-143(149)185-173(125-75-39-11-40-76-125)160-112-154-153(111-159(160)171(183(141)185)123-71-35-9-36-72-123)165(117-59-23-3-24-60-117)177(129-83-47-15-48-84-129)178(130-85-49-16-50-86-130)166(154)118-61-25-4-26-62-118)138-96-102-144-150(108-138)148-106-136(134)94-100-142(148)184-172(124-73-37-10-38-74-124)161-113-155-156(114-162(161)174(186(144)184)126-77-41-12-42-78-126)168(120-65-29-6-30-66-120)180(132-89-53-18-54-90-132)179(131-87-51-17-52-88-131)167(155)119-63-27-5-28-64-119/h1-114H/b135-133-,136-134-,138-137+
InChIKeyAMZITIRGPGIRIZ-DRQKNLGQSA-N
XLogP52.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms186
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002348.96
LogP ≤ 552.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene with MolForge

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Related Compounds

15,26-diphenylhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 123175805
3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene
CID 22639653
10,17,28,35-tetraphenyldodecacyclo[24.14.1.14,8.02,24.03,21.05,40.09,18.011,16.027,36.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),9,11,13,15,17,19,22,25,27,29,31,33,35,37(41),38-henicosaene
CID 20769968
5,12-diphenyltetracene;5,6,11,12-tetraphenyltetracene
CID 160818251
19,30-diphenylheptacyclo[16.12.0.03,16.04,13.06,11.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 22900026
3,10,19-triphenylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7(34),8,10,12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470850
7,8,9,10,21,22,23,24-octakis-phenylnonacyclo[17.9.2.22,5.03,15.04,12.06,11.016,29.020,25.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene;10,17,28,35-tetraphenyldodecacyclo[24.14.1.14,8.02,24.03,21.05,40.09,18.011,16.027,36.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),9,11,13,15,17,19,22,25,27,29,31,33,35,37(41),38-henicosaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
CID 158360758
10,26-dinaphthalen-1-yl-3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(29),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25,27-pentadecaene
CID 123976899
5,23,29,33-tetraphenyldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27(35),28,30,32-octadecaene
CID 123554525
5-naphthalen-2-yl-6,10-diphenyl-8,13-bis(4-phenylphenyl)benzo[a]tetracene
CID 123794949
3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 123826742
15-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5,7,9(30),10,12,15,17,19,21,23,25(29),26-pentadecaene
CID 58068210

Frequently Asked Questions

What is the IUPAC name of 7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene?
The IUPAC name of 7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene (CID 175687169) is 7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene.
What is the SMILES notation for 7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene?
The canonical SMILES for 7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene is c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3cc4c(-c5ccccc5)c5c6ccc7cc6c6cc(ccc6c5c(-c5ccccc5)c4cc3c2-c2ccccc2)c2ccc3c(c2)c2cc(ccc2c2c(-c4ccccc4)c4cc5c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5cc4c(-c4ccccc4)c32)c2ccc3c(c2)c2cc7ccc2c2c(-c4ccccc4)c4cc5c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5cc4c(-c4ccccc4)c32)cc1.
What is the InChIKey of 7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene?
The InChIKey is AMZITIRGPGIRIZ-DRQKNLGQSA-N. The full InChI is InChI=1S/C186H114/c1-19-55-115(56-20-1)163-151-109-157-158(110-152(151)164(116-57-21-2-22-58-116)176(128-81-45-14-46-82-128)175(163)127-79-43-13-44-80-127)170(122-69-33-8-34-70-122)182-140-98-92-134-104-146(140)145-103-133(91-97-139(145)181(182)169(157)121-67-31-7-32-68-121)135-93-99-141-147(105-135)149-107-137(95-101-143(149)185-173(125-75-39-11-40-76-125)160-112-154-153(111-159(160)171(183(141)185)123-71-35-9-36-72-123)165(117-59-23-3-24-60-117)177(129-83-47-15-48-84-129)178(130-85-49-16-50-86-130)166(154)118-61-25-4-26-62-118)138-96-102-144-150(108-138)148-106-136(134)94-100-142(148)184-172(124-73-37-10-38-74-124)161-113-155-156(114-162(161)174(186(144)184)126-77-41-12-42-78-126)168(120-65-29-6-30-66-120)180(132-89-53-18-54-90-132)179(131-87-51-17-52-88-131)167(155)119-63-27-5-28-64-119/h1-114H/b135-133-,136-134-,138-137+.
What are the key properties of 7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene?
7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene has a molecular weight of 2348.96 g/mol, XLogP of 52.45, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene is sourced from PubChem (CID 175687169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).