10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin

C38H47BrN4 — CID 177460063

IUPAC10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(/C=C/Br)c5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC
InChIInChI=1S/C38H47BrN4/c1-9-22-24(11-3)33-20-35-26(13-5)28(15-7)37(42-35)30(17-18-39)38-29(16-8)27(14-6)36(43-38)21-34-25(12-4)23(10-2)32(41-34)19-31(22)40-33/h17-21,40,42H,9-16H2,1-8H3/b18-17+,31-19-,32-19-,33-20-,34-21-,35-20-,36-21-,37-30-,38-30-
InChIKeyYVRGXZAKWXEXAX-GUXPSAJTSA-N
MW639.73 g/mol
LogP11.39
Rot. Bonds9

About 10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin

10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin (PubChem CID 177460063) has the molecular formula C38H47BrN4 and a molecular weight of 639.73 g/mol. Its IUPAC name is 10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
PubChem CID177460063
Molecular FormulaC38H47BrN4
Molecular Weight639.73 g/mol
Exact Mass638.30
IUPAC Name10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(/C=C/Br)c5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC
InChIInChI=1S/C38H47BrN4/c1-9-22-24(11-3)33-20-35-26(13-5)28(15-7)37(42-35)30(17-18-39)38-29(16-8)27(14-6)36(43-38)21-34-25(12-4)23(10-2)32(41-34)19-31(22)40-33/h17-21,40,42H,9-16H2,1-8H3/b18-17+,31-19-,32-19-,33-20-,34-21-,35-20-,36-21-,37-30-,38-30-
InChIKeyYVRGXZAKWXEXAX-GUXPSAJTSA-N
XLogP11.39
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin?
The IUPAC name of 10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin (CID 177460063) is 10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin.
What is the SMILES notation for 10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin?
The canonical SMILES for 10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin is CCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(/C=C/Br)c5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.
What is the InChIKey of 10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin?
The InChIKey is YVRGXZAKWXEXAX-GUXPSAJTSA-N. The full InChI is InChI=1S/C38H47BrN4/c1-9-22-24(11-3)33-20-35-26(13-5)28(15-7)37(42-35)30(17-18-39)38-29(16-8)27(14-6)36(43-38)21-34-25(12-4)23(10-2)32(41-34)19-31(22)40-33/h17-21,40,42H,9-16H2,1-8H3/b18-17+,31-19-,32-19-,33-20-,34-21-,35-20-,36-21-,37-30-,38-30-.
What are the key properties of 10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin?
10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin has a molecular weight of 639.73 g/mol, XLogP of 11.39, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin is sourced from PubChem (CID 177460063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).