15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin

C40H38N4S — CID 11433445

IUPAC15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin
SMILESCCCCCCCCSc1c2nc(c(-c3ccccc3)c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c4nc1C=C4)[nH]3)C=C2
InChIInChI=1S/C40H38N4S/c1-2-3-4-5-6-13-26-45-40-36-24-22-34(43-36)38(28-14-9-7-10-15-28)32-20-18-30(41-32)27-31-19-21-33(42-31)39(29-16-11-8-12-17-29)35-23-25-37(40)44-35/h7-12,14-25,27,41-42H,2-6,13,26H2,1H3/b30-27-,31-27-,38-32-,38-34-,39-33-,39-35-,40-36+,40-37+
InChIKeyITGHEFUFYLHHPF-LLVDGWFCSA-N
MW606.84 g/mol
LogP11.44
Rot. Bonds10

About 15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin

15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin (PubChem CID 11433445) has the molecular formula C40H38N4S and a molecular weight of 606.84 g/mol. Its IUPAC name is 15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin
PubChem CID11433445
Molecular FormulaC40H38N4S
Molecular Weight606.84 g/mol
Exact Mass606.28
IUPAC Name15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin
SMILESCCCCCCCCSc1c2nc(c(-c3ccccc3)c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c4nc1C=C4)[nH]3)C=C2
InChIInChI=1S/C40H38N4S/c1-2-3-4-5-6-13-26-45-40-36-24-22-34(43-36)38(28-14-9-7-10-15-28)32-20-18-30(41-32)27-31-19-21-33(42-31)39(29-16-11-8-12-17-29)35-23-25-37(40)44-35/h7-12,14-25,27,41-42H,2-6,13,26H2,1H3/b30-27-,31-27-,38-32-,38-34-,39-33-,39-35-,40-36+,40-37+
InChIKeyITGHEFUFYLHHPF-LLVDGWFCSA-N
XLogP11.44
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 511.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(10,20-diphenyl-23,24-dihydroporphyrin-5-yl)hexanamide
CID 11467287
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
15-(4-methoxyphenyl)-10,20-diphenyl-21,22-dihydroporphyrin
CID 10603098
5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin
CID 136731160
tributyl-[3-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenyl]stannane
CID 135873665
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
10,20-diphenyl-15-(trifluoromethyl)-21,22-dihydroporphyrin
CID 11497978
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
15-chloro-10-fluoro-20-phenyl-21,22-dihydroporphyrin
CID 70656299
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
15-[(E)-2-bromoethenyl]-10,20-diphenyl-21,22-dihydroporphyrin
CID 10769334

Frequently Asked Questions

What is the IUPAC name of 15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin?
The IUPAC name of 15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin (CID 11433445) is 15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin.
What is the SMILES notation for 15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin?
The canonical SMILES for 15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin is CCCCCCCCSc1c2nc(c(-c3ccccc3)c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c4nc1C=C4)[nH]3)C=C2.
What is the InChIKey of 15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin?
The InChIKey is ITGHEFUFYLHHPF-LLVDGWFCSA-N. The full InChI is InChI=1S/C40H38N4S/c1-2-3-4-5-6-13-26-45-40-36-24-22-34(43-36)38(28-14-9-7-10-15-28)32-20-18-30(41-32)27-31-19-21-33(42-31)39(29-16-11-8-12-17-29)35-23-25-37(40)44-35/h7-12,14-25,27,41-42H,2-6,13,26H2,1H3/b30-27-,31-27-,38-32-,38-34-,39-33-,39-35-,40-36+,40-37+.
What are the key properties of 15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin?
15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin has a molecular weight of 606.84 g/mol, XLogP of 11.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin is sourced from PubChem (CID 11433445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).