(9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin

C36H48N4 — CID 20781678

IUPAC(9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin
SMILESCCC1=C(CC)C2/C=c3\[nH]c(c(CC)c3CC)=CC3=NC(/C=c4\[nH]c(c(CC)c4CC)=CC1=N2)C(CC)=C3CC
InChIInChI=1S/C36H48N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,29,36,38-39H,9-16H2,1-8H3/b31-17-,32-18?,33-19?,34-20-
InChIKeyCIUVCEYJBQMPMO-BTOJFIOESA-N
MW536.81 g/mol
LogP5.31
Rot. Bonds8

About (9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin

(9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin (PubChem CID 20781678) has the molecular formula C36H48N4 and a molecular weight of 536.81 g/mol. Its IUPAC name is (9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name(9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin
PubChem CID20781678
Molecular FormulaC36H48N4
Molecular Weight536.81 g/mol
Exact Mass536.39
IUPAC Name(9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin
SMILESCCC1=C(CC)C2/C=c3\[nH]c(c(CC)c3CC)=CC3=NC(/C=c4\[nH]c(c(CC)c4CC)=CC1=N2)C(CC)=C3CC
InChIInChI=1S/C36H48N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,29,36,38-39H,9-16H2,1-8H3/b31-17-,32-18?,33-19?,34-20-
InChIKeyCIUVCEYJBQMPMO-BTOJFIOESA-N
XLogP5.31
TPSA56.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.81
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin?
The IUPAC name of (9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin (CID 20781678) is (9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin.
What is the SMILES notation for (9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin?
The canonical SMILES for (9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin is CCC1=C(CC)C2/C=c3\[nH]c(c(CC)c3CC)=CC3=NC(/C=c4\[nH]c(c(CC)c4CC)=CC1=N2)C(CC)=C3CC.
What is the InChIKey of (9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin?
The InChIKey is CIUVCEYJBQMPMO-BTOJFIOESA-N. The full InChI is InChI=1S/C36H48N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,29,36,38-39H,9-16H2,1-8H3/b31-17-,32-18?,33-19?,34-20-.
What are the key properties of (9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin?
(9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin has a molecular weight of 536.81 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1,11,22,24-tetrahydroporphyrin is sourced from PubChem (CID 20781678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).