3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin

C35H40N4 — CID 164676793

IUPAC3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin
SMILESCc1c(C)c2[nH]c1cc1nc(c(-c3ccccc3)c3[nH]c(cc4nc(c2C)CC4(C)C)c(C)c3C)CC1(C)C
InChIInChI=1S/C35H40N4/c1-19-21(3)32-23(5)27-17-34(6,7)29(36-27)16-26-20(2)22(4)33(39-26)31(24-13-11-10-12-14-24)28-18-35(8,9)30(37-28)15-25(19)38-32/h10-16,38-39H,17-18H2,1-9H3/b25-15-,26-16-,27-23-,29-16-,30-15-,31-28-,32-23-,33-31-
InChIKeyNOCHNKCHMLHWBB-AZAHAPDASA-N
MW516.73 g/mol
LogP8.56
Rot. Bonds1

About 3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin

3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin (PubChem CID 164676793) has the molecular formula C35H40N4 and a molecular weight of 516.73 g/mol. Its IUPAC name is 3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin
PubChem CID164676793
Molecular FormulaC35H40N4
Molecular Weight516.73 g/mol
Exact Mass516.33
IUPAC Name3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin
SMILESCc1c(C)c2[nH]c1cc1nc(c(-c3ccccc3)c3[nH]c(cc4nc(c2C)CC4(C)C)c(C)c3C)CC1(C)C
InChIInChI=1S/C35H40N4/c1-19-21(3)32-23(5)27-17-34(6,7)29(36-27)16-26-20(2)22(4)33(39-26)31(24-13-11-10-12-14-24)28-18-35(8,9)30(37-28)15-25(19)38-32/h10-16,38-39H,17-18H2,1-9H3/b25-15-,26-16-,27-23-,29-16-,30-15-,31-28-,32-23-,33-31-
InChIKeyNOCHNKCHMLHWBB-AZAHAPDASA-N
XLogP8.56
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylic acid
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7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of 3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin?
The IUPAC name of 3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin (CID 164676793) is 3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin.
What is the SMILES notation for 3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin?
The canonical SMILES for 3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin is Cc1c(C)c2[nH]c1cc1nc(c(-c3ccccc3)c3[nH]c(cc4nc(c2C)CC4(C)C)c(C)c3C)CC1(C)C.
What is the InChIKey of 3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin?
The InChIKey is NOCHNKCHMLHWBB-AZAHAPDASA-N. The full InChI is InChI=1S/C35H40N4/c1-19-21(3)32-23(5)27-17-34(6,7)29(36-27)16-26-20(2)22(4)33(39-26)31(24-13-11-10-12-14-24)28-18-35(8,9)30(37-28)15-25(19)38-32/h10-16,38-39H,17-18H2,1-9H3/b25-15-,26-16-,27-23-,29-16-,30-15-,31-28-,32-23-,33-31-.
What are the key properties of 3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin?
3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin has a molecular weight of 516.73 g/mol, XLogP of 8.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin is sourced from PubChem (CID 164676793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).