17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin

C32H39BrN4 — CID 91390308

IUPAC17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin
SMILESCCc1c2[nH]c(c1CC)C=c1[nH]c(c(CC)c1CC)=Cc1[nH]c(cc1Br)C=c1[nH]c(c(CC)c1CC)=C2
InChIInChI=1S/C32H39BrN4/c1-7-19-20(8-2)27-15-28-21(9-3)22(10-4)29(36-28)16-30-23(11-5)24(12-6)31(37-30)17-32-25(33)13-18(34-32)14-26(19)35-27/h13-17,34-37H,7-12H2,1-6H3
InChIKeyYZGRFAIXFQMVIC-UHFFFAOYSA-N
MW559.60 g/mol
LogP4.76
Rot. Bonds6

About 17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin

17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin (PubChem CID 91390308) has the molecular formula C32H39BrN4 and a molecular weight of 559.60 g/mol. Its IUPAC name is 17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin
PubChem CID91390308
Molecular FormulaC32H39BrN4
Molecular Weight559.60 g/mol
Exact Mass558.24
IUPAC Name17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin
SMILESCCc1c2[nH]c(c1CC)C=c1[nH]c(c(CC)c1CC)=Cc1[nH]c(cc1Br)C=c1[nH]c(c(CC)c1CC)=C2
InChIInChI=1S/C32H39BrN4/c1-7-19-20(8-2)27-15-28-21(9-3)22(10-4)29(36-28)16-30-23(11-5)24(12-6)31(37-30)17-32-25(33)13-18(34-32)14-26(19)35-27/h13-17,34-37H,7-12H2,1-6H3
InChIKeyYZGRFAIXFQMVIC-UHFFFAOYSA-N
XLogP4.76
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin (CID 91390308) is 17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin is CCc1c2[nH]c(c1CC)C=c1[nH]c(c(CC)c1CC)=Cc1[nH]c(cc1Br)C=c1[nH]c(c(CC)c1CC)=C2.
What is the InChIKey of 17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is YZGRFAIXFQMVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrN4/c1-7-19-20(8-2)27-15-28-21(9-3)22(10-4)29(36-28)16-30-23(11-5)24(12-6)31(37-30)17-32-25(33)13-18(34-32)14-26(19)35-27/h13-17,34-37H,7-12H2,1-6H3.
What are the key properties of 17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin?
17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 559.60 g/mol, XLogP of 4.76, 6 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91390308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).