10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin

C39H39BrN4O — CID 16741382

IUPAC10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3[nH]c(cc3-c3ccc(C)cc3)c(Br)c3nc(cc4[nH]c1cc4-c1ccc(C)cc1)C(C)(C)C3)C(C)(C)C2
InChIInChI=1S/C39H39BrN4O/c1-22-8-12-24(13-9-22)26-16-30-36(40)32-20-38(3,4)34(43-32)19-29-27(25-14-10-23(2)11-15-25)17-31(42-29)37(45-7)33-21-39(5,6)35(44-33)18-28(26)41-30/h8-19,41-42H,20-21H2,1-7H3/b28-18-,29-19-,34-19-,35-18-,36-30+,36-32+,37-31+,37-33+
InChIKeyDTVOOQPNYARRCI-IJJXFFLUSA-N
MW659.67 g/mol
LogP10.08
Rot. Bonds3

About 10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin

10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin (PubChem CID 16741382) has the molecular formula C39H39BrN4O and a molecular weight of 659.67 g/mol. Its IUPAC name is 10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
PubChem CID16741382
Molecular FormulaC39H39BrN4O
Molecular Weight659.67 g/mol
Exact Mass658.23
IUPAC Name10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3[nH]c(cc3-c3ccc(C)cc3)c(Br)c3nc(cc4[nH]c1cc4-c1ccc(C)cc1)C(C)(C)C3)C(C)(C)C2
InChIInChI=1S/C39H39BrN4O/c1-22-8-12-24(13-9-22)26-16-30-36(40)32-20-38(3,4)34(43-32)19-29-27(25-14-10-23(2)11-15-25)17-31(42-29)37(45-7)33-21-39(5,6)35(44-33)18-28(26)41-30/h8-19,41-42H,20-21H2,1-7H3/b28-18-,29-19-,34-19-,35-18-,36-30+,36-32+,37-31+,37-33+
InChIKeyDTVOOQPNYARRCI-IJJXFFLUSA-N
XLogP10.08
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.67
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
The IUPAC name of 10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin (CID 16741382) is 10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin.
What is the SMILES notation for 10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
The canonical SMILES for 10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin is COc1c2nc(cc3[nH]c(cc3-c3ccc(C)cc3)c(Br)c3nc(cc4[nH]c1cc4-c1ccc(C)cc1)C(C)(C)C3)C(C)(C)C2.
What is the InChIKey of 10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
The InChIKey is DTVOOQPNYARRCI-IJJXFFLUSA-N. The full InChI is InChI=1S/C39H39BrN4O/c1-22-8-12-24(13-9-22)26-16-30-36(40)32-20-38(3,4)34(43-32)19-29-27(25-14-10-23(2)11-15-25)17-31(42-29)37(45-7)33-21-39(5,6)35(44-33)18-28(26)41-30/h8-19,41-42H,20-21H2,1-7H3/b28-18-,29-19-,34-19-,35-18-,36-30+,36-32+,37-31+,37-33+.
What are the key properties of 10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin has a molecular weight of 659.67 g/mol, XLogP of 10.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-20-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin is sourced from PubChem (CID 16741382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).