(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin

C76H94N8 — CID 177423611

IUPAC(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin
SMILESCCC1=C(CC)c2cc3[nH]c(c(C#CC#Cc4c5nc(cc6[nH]c(cc7[nH]c(cc8nc4[C@@H](CC)[C@@H]8CC)c(CC)c7CC)c(CC)c6CC)C(CC)=C5CC)c4nc(cc5[nH]c(cc1n2)c(CC)c5CC)[C@@H](CC)[C@@H]4CC)c(CC)c3CC
InChIInChI=1S/C76H94N8/c1-17-43-47(21-5)65-39-69-51(25-9)55(29-13)73(81-69)59(74-56(30-14)52(26-10)70(82-74)40-66-48(22-6)44(18-2)62(78-66)37-61(43)77-65)35-33-34-36-60-75-57(31-15)53(27-11)71(83-75)41-67-49(23-7)45(19-3)63(79-67)38-64-46(20-4)50(24-8)68(80-64)42-72-54(28-12)58(32-16)76(60)84-72/h37-42,51,53,55,57,77-79,84H,17-32H2,1-16H3/b61-37-,62-37-,63-38-,64-38-,65-39-,66-40-,67-41-,68-42-,69-39-,70-40-,71-41-,72-42-,73-59-,74-59-,75-60-,76-60-/t51-,53-,55-,57-/m0/s1
InChIKeyVABKPKUEWJIBJE-CZZUFCFFSA-N
MW1119.64 g/mol
LogP19.68
Rot. Bonds16

About (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin

(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin (PubChem CID 177423611) has the molecular formula C76H94N8 and a molecular weight of 1119.64 g/mol. Its IUPAC name is (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin
PubChem CID177423611
Molecular FormulaC76H94N8
Molecular Weight1119.64 g/mol
Exact Mass1118.76
IUPAC Name(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin
SMILESCCC1=C(CC)c2cc3[nH]c(c(C#CC#Cc4c5nc(cc6[nH]c(cc7[nH]c(cc8nc4[C@@H](CC)[C@@H]8CC)c(CC)c7CC)c(CC)c6CC)C(CC)=C5CC)c4nc(cc5[nH]c(cc1n2)c(CC)c5CC)[C@@H](CC)[C@@H]4CC)c(CC)c3CC
InChIInChI=1S/C76H94N8/c1-17-43-47(21-5)65-39-69-51(25-9)55(29-13)73(81-69)59(74-56(30-14)52(26-10)70(82-74)40-66-48(22-6)44(18-2)62(78-66)37-61(43)77-65)35-33-34-36-60-75-57(31-15)53(27-11)71(83-75)41-67-49(23-7)45(19-3)63(79-67)38-64-46(20-4)50(24-8)68(80-64)42-72-54(28-12)58(32-16)76(60)84-72/h37-42,51,53,55,57,77-79,84H,17-32H2,1-16H3/b61-37-,62-37-,63-38-,64-38-,65-39-,66-40-,67-41-,68-42-,69-39-,70-40-,71-41-,72-42-,73-59-,74-59-,75-60-,76-60-/t51-,53-,55-,57-/m0/s1
InChIKeyVABKPKUEWJIBJE-CZZUFCFFSA-N
XLogP19.68
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.64
LogP ≤ 519.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin 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

2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin
CID 177485733
2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin
CID 102322582
(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin
CID 15886626
2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin
CID 177491454
2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
CID 100952744
N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline
CID 177412435
(2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin
CID 164679708
2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
CID 173381578
copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 135742550
2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828
2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin
CID 14134958
2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin
CID 173483215

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin?
The IUPAC name of (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin (CID 177423611) is (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin.
What is the SMILES notation for (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin?
The canonical SMILES for (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin is CCC1=C(CC)c2cc3[nH]c(c(C#CC#Cc4c5nc(cc6[nH]c(cc7[nH]c(cc8nc4[C@@H](CC)[C@@H]8CC)c(CC)c7CC)c(CC)c6CC)C(CC)=C5CC)c4nc(cc5[nH]c(cc1n2)c(CC)c5CC)[C@@H](CC)[C@@H]4CC)c(CC)c3CC.
What is the InChIKey of (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin?
The InChIKey is VABKPKUEWJIBJE-CZZUFCFFSA-N. The full InChI is InChI=1S/C76H94N8/c1-17-43-47(21-5)65-39-69-51(25-9)55(29-13)73(81-69)59(74-56(30-14)52(26-10)70(82-74)40-66-48(22-6)44(18-2)62(78-66)37-61(43)77-65)35-33-34-36-60-75-57(31-15)53(27-11)71(83-75)41-67-49(23-7)45(19-3)63(79-67)38-64-46(20-4)50(24-8)68(80-64)42-72-54(28-12)58(32-16)76(60)84-72/h37-42,51,53,55,57,77-79,84H,17-32H2,1-16H3/b61-37-,62-37-,63-38-,64-38-,65-39-,66-40-,67-41-,68-42-,69-39-,70-40-,71-41-,72-42-,73-59-,74-59-,75-60-,76-60-/t51-,53-,55-,57-/m0/s1.
What are the key properties of (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin?
(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin has a molecular weight of 1119.64 g/mol, XLogP of 19.68, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin is sourced from PubChem (CID 177423611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).