(1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin

C29H32N4 — CID 138962859

IUPAC(1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin
SMILESCC1=C(C)/C2=C/C3=N/C(=C\C4(C)N=C(/C=c5\[nH]/c(c(C)c5C)=C\C1=N2)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C29H32N4/c1-14-15(2)24-11-25-18(5)19(6)28(32-25)13-29(9)21(8)20(7)27(33-29)12-26-17(4)16(3)23(31-26)10-22(14)30-24/h10-13,31H,1-9H3/b23-10-,24-11-,26-12-,28-13-
InChIKeyZJXMBSGTTMHIEN-AMQFVWBOSA-N
MW436.60 g/mol
LogP5.11
Rot. Bonds

About (1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin

(1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin (PubChem CID 138962859) has the molecular formula C29H32N4 and a molecular weight of 436.60 g/mol. Its IUPAC name is (1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin.

Molecular Properties

Compound Name(1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin
PubChem CID138962859
Molecular FormulaC29H32N4
Molecular Weight436.60 g/mol
Exact Mass436.26
IUPAC Name(1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin
SMILESCC1=C(C)/C2=C/C3=N/C(=C\C4(C)N=C(/C=c5\[nH]/c(c(C)c5C)=C\C1=N2)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C29H32N4/c1-14-15(2)24-11-25-18(5)19(6)28(32-25)13-29(9)21(8)20(7)27(33-29)12-26-17(4)16(3)23(31-26)10-22(14)30-24/h10-13,31H,1-9H3/b23-10-,24-11-,26-12-,28-13-
InChIKeyZJXMBSGTTMHIEN-AMQFVWBOSA-N
XLogP5.11
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin?
The IUPAC name of (1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin (CID 138962859) is (1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin.
What is the SMILES notation for (1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin?
The canonical SMILES for (1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin is CC1=C(C)/C2=C/C3=N/C(=C\C4(C)N=C(/C=c5\[nH]/c(c(C)c5C)=C\C1=N2)C(C)=C4C)C(C)=C3C.
What is the InChIKey of (1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin?
The InChIKey is ZJXMBSGTTMHIEN-AMQFVWBOSA-N. The full InChI is InChI=1S/C29H32N4/c1-14-15(2)24-11-25-18(5)19(6)28(32-25)13-29(9)21(8)20(7)27(33-29)12-26-17(4)16(3)23(31-26)10-22(14)30-24/h10-13,31H,1-9H3/b23-10-,24-11-,26-12-,28-13-.
What are the key properties of (1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin?
(1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin has a molecular weight of 436.60 g/mol, XLogP of 5.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z,10Z,15Z)-2,3,7,8,9,12,13,17,18-nonamethyl-21H-porphyrin is sourced from PubChem (CID 138962859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).