2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene

C193H130N14S2 — CID 25136744

IUPAC2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
SMILESC#Cc1ccc(-c2c3nc(c(-c4ccc(C#Cc5ccc(-c6c7nc(c(-c8ccc(C)cc8)c8ccc([nH]8)c(-c8ccc(C)cc8)c8nc(c(-c9ccc(C)cc9)c9ccc6[nH]9)C=C8)C=C7)cc5)cc4)c4ccc(s4)c(-c4ccc(C#Cc5ccc(-c6c7nc(c(-c8ccc(C)cc8)c8ccc([nH]8)c(-c8ccc(C)cc8)c8nc(c(-c9ccc(C)cc9)c9ccc6[nH]9)C=C8)C=C7)cc5)cc4)c4nc(c(-c5ccc(C#Cc6ccc(-c7c8nc(c(-c9ccc(C)cc9)c9ccc([nH]9)c(-c9ccc(C)cc9)c9nc(c(-c%10ccc(C)cc%10)c%10ccc7[nH]%10)C=C9)C=C8)cc6)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C193H130N14S2/c1-11-123-36-68-142(69-37-123)190-170-106-107-171(206-170)191(143-76-44-127(45-77-143)33-30-124-38-70-139(71-39-124)187-164-100-94-158(200-164)181(133-56-18-117(5)19-57-133)152-88-82-146(194-152)178(130-50-12-114(2)13-51-130)147-83-89-153(195-147)182(159-95-101-165(187)201-159)134-58-20-118(6)21-59-134)176-112-113-177(209-176)193(145-80-48-129(49-81-145)35-32-126-42-74-141(75-43-126)189-168-104-98-162(204-168)185(137-64-26-121(9)27-65-137)156-92-86-150(198-156)180(132-54-16-116(4)17-55-132)151-87-93-157(199-151)186(163-99-105-169(189)205-163)138-66-28-122(10)29-67-138)173-109-108-172(207-173)192(175-111-110-174(190)208-175)144-78-46-128(47-79-144)34-31-125-40-72-140(73-41-125)188-166-102-96-160(202-166)183(135-60-22-119(7)23-61-135)154-90-84-148(196-154)179(131-52-14-115(3)15-53-131)149-85-91-155(197-149)184(161-97-103-167(188)203-161)136-62-24-120(8)25-63-136/h1,12-29,36-113,194,196,198,201,203,205H,2-10H3/b178-146-,178-147-,179-148-,179-149-,180-150-,180-151-,181-152-,181-158-,182-153-,182-159-,183-154-,183-160-,184-155-,184-161-,185-156-,185-162-,186-157-,186-163-,187-164-,187-165-,188-166-,188-167-,189-168-,189-169-,190-170-,190-174-,191-171-,191-176-,192-172-,192-175-,193-173-,193-177-
InChIKeyJOOKBABSZPURNH-WWMAKTSKSA-N
MW2709.39 g/mol
LogP48.66
Rot. Bonds16

About 2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene

2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene (PubChem CID 25136744) has the molecular formula C193H130N14S2 and a molecular weight of 2709.39 g/mol. Its IUPAC name is 2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene.

Molecular Properties

Compound Name2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
PubChem CID25136744
Molecular FormulaC193H130N14S2
Molecular Weight2709.39 g/mol
Exact Mass2707.00
IUPAC Name2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
SMILESC#Cc1ccc(-c2c3nc(c(-c4ccc(C#Cc5ccc(-c6c7nc(c(-c8ccc(C)cc8)c8ccc([nH]8)c(-c8ccc(C)cc8)c8nc(c(-c9ccc(C)cc9)c9ccc6[nH]9)C=C8)C=C7)cc5)cc4)c4ccc(s4)c(-c4ccc(C#Cc5ccc(-c6c7nc(c(-c8ccc(C)cc8)c8ccc([nH]8)c(-c8ccc(C)cc8)c8nc(c(-c9ccc(C)cc9)c9ccc6[nH]9)C=C8)C=C7)cc5)cc4)c4nc(c(-c5ccc(C#Cc6ccc(-c7c8nc(c(-c9ccc(C)cc9)c9ccc([nH]9)c(-c9ccc(C)cc9)c9nc(c(-c%10ccc(C)cc%10)c%10ccc7[nH]%10)C=C9)C=C8)cc6)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C193H130N14S2/c1-11-123-36-68-142(69-37-123)190-170-106-107-171(206-170)191(143-76-44-127(45-77-143)33-30-124-38-70-139(71-39-124)187-164-100-94-158(200-164)181(133-56-18-117(5)19-57-133)152-88-82-146(194-152)178(130-50-12-114(2)13-51-130)147-83-89-153(195-147)182(159-95-101-165(187)201-159)134-58-20-118(6)21-59-134)176-112-113-177(209-176)193(145-80-48-129(49-81-145)35-32-126-42-74-141(75-43-126)189-168-104-98-162(204-168)185(137-64-26-121(9)27-65-137)156-92-86-150(198-156)180(132-54-16-116(4)17-55-132)151-87-93-157(199-151)186(163-99-105-169(189)205-163)138-66-28-122(10)29-67-138)173-109-108-172(207-173)192(175-111-110-174(190)208-175)144-78-46-128(47-79-144)34-31-125-40-72-140(73-41-125)188-166-102-96-160(202-166)183(135-60-22-119(7)23-61-135)154-90-84-148(196-154)179(131-52-14-115(3)15-53-131)149-85-91-155(197-149)184(161-97-103-167(188)203-161)136-62-24-120(8)25-63-136/h1,12-29,36-113,194,196,198,201,203,205H,2-10H3/b178-146-,178-147-,179-148-,179-149-,180-150-,180-151-,181-152-,181-158-,182-153-,182-159-,183-154-,183-160-,184-155-,184-161-,185-156-,185-162-,186-157-,186-163-,187-164-,187-165-,188-166-,188-167-,189-168-,189-169-,190-170-,190-174-,191-171-,191-176-,192-172-,192-175-,193-173-,193-177-
InChIKeyJOOKBABSZPURNH-WWMAKTSKSA-N
XLogP48.66
TPSA197.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002709.39
LogP ≤ 548.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene with MolForge

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Related Compounds

6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
CID 46846032
nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 175753387
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide
CID 22835279
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile
CID 16733126
5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274122
2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol
CID 11411606
4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline
CID 102500799
10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin
CID 10350158
11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
CID 135936904

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene?
The IUPAC name of 2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene (CID 25136744) is 2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene.
What is the SMILES notation for 2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene?
The canonical SMILES for 2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene is C#Cc1ccc(-c2c3nc(c(-c4ccc(C#Cc5ccc(-c6c7nc(c(-c8ccc(C)cc8)c8ccc([nH]8)c(-c8ccc(C)cc8)c8nc(c(-c9ccc(C)cc9)c9ccc6[nH]9)C=C8)C=C7)cc5)cc4)c4ccc(s4)c(-c4ccc(C#Cc5ccc(-c6c7nc(c(-c8ccc(C)cc8)c8ccc([nH]8)c(-c8ccc(C)cc8)c8nc(c(-c9ccc(C)cc9)c9ccc6[nH]9)C=C8)C=C7)cc5)cc4)c4nc(c(-c5ccc(C#Cc6ccc(-c7c8nc(c(-c9ccc(C)cc9)c9ccc([nH]9)c(-c9ccc(C)cc9)c9nc(c(-c%10ccc(C)cc%10)c%10ccc7[nH]%10)C=C9)C=C8)cc6)cc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene?
The InChIKey is JOOKBABSZPURNH-WWMAKTSKSA-N. The full InChI is InChI=1S/C193H130N14S2/c1-11-123-36-68-142(69-37-123)190-170-106-107-171(206-170)191(143-76-44-127(45-77-143)33-30-124-38-70-139(71-39-124)187-164-100-94-158(200-164)181(133-56-18-117(5)19-57-133)152-88-82-146(194-152)178(130-50-12-114(2)13-51-130)147-83-89-153(195-147)182(159-95-101-165(187)201-159)134-58-20-118(6)21-59-134)176-112-113-177(209-176)193(145-80-48-129(49-81-145)35-32-126-42-74-141(75-43-126)189-168-104-98-162(204-168)185(137-64-26-121(9)27-65-137)156-92-86-150(198-156)180(132-54-16-116(4)17-55-132)151-87-93-157(199-151)186(163-99-105-169(189)205-163)138-66-28-122(10)29-67-138)173-109-108-172(207-173)192(175-111-110-174(190)208-175)144-78-46-128(47-79-144)34-31-125-40-72-140(73-41-125)188-166-102-96-160(202-166)183(135-60-22-119(7)23-61-135)154-90-84-148(196-154)179(131-52-14-115(3)15-53-131)149-85-91-155(197-149)184(161-97-103-167(188)203-161)136-62-24-120(8)25-63-136/h1,12-29,36-113,194,196,198,201,203,205H,2-10H3/b178-146-,178-147-,179-148-,179-149-,180-150-,180-151-,181-152-,181-158-,182-153-,182-159-,183-154-,183-160-,184-155-,184-161-,185-156-,185-162-,186-157-,186-163-,187-164-,187-165-,188-166-,188-167-,189-168-,189-169-,190-170-,190-174-,191-171-,191-176-,192-172-,192-175-,193-173-,193-177-.
What are the key properties of 2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene?
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene has a molecular weight of 2709.39 g/mol, XLogP of 48.66, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene is sourced from PubChem (CID 25136744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).