4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine

C40H47N5 — CID 154679125

About 4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine

4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine (PubChem CID 154679125) has the molecular formula C40H47N5 and a molecular weight of 597.85 g/mol. Its IUPAC name is 4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine.

Molecular Properties

• Compound Name: 4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine
• PubChem CID: 154679125
• Molecular Formula: C40H47N5
• Molecular Weight: 597.85 g/mol
• Exact Mass: 597.38
• IUPAC Name: 4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=C)C)C(CCC(=C)NCCC)=C4C)c(C)c3C=C
• InChI: InChI=1S/C40H47N5/c1-11-18-41-24(6)15-17-32-28(10)34-19-33-25(7)29(12-2)37(42-33)20-35-26(8)30(13-3)38(43-35)21-36-27(9)31(16-14-23(4)5)39(45-36)22-40(32)44-34/h12-13,19-22,41-43H,2-4,6,11,14-18H2,1,5,7-10H3/b33-19-,34-19-,35-20-,36-21-,37-20-,38-21-,39-22-,40-22-
• InChIKey: MXXUNVQPYAMEDN-DLSLMHDPSA-N
• XLogP: 10.73
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.85
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine?

The IUPAC name of 4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine (CID 154679125) is 4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine.

What is the SMILES notation for 4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine?

The canonical SMILES for 4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=C)C)C(CCC(=C)NCCC)=C4C)c(C)c3C=C.

What is the InChIKey of 4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine?

The InChIKey is MXXUNVQPYAMEDN-DLSLMHDPSA-N. The full InChI is InChI=1S/C40H47N5/c1-11-18-41-24(6)15-17-32-28(10)34-19-33-25(7)29(12-2)37(42-33)20-35-26(8)30(13-3)38(43-35)21-36-27(9)31(16-14-23(4)5)39(45-36)22-40(32)44-34/h12-13,19-22,41-43H,2-4,6,11,14-18H2,1,5,7-10H3/b33-19-,34-19-,35-20-,36-21-,37-20-,38-21-,39-22-,40-22-.

What are the key properties of 4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine?

4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine has a molecular weight of 597.85 g/mol, XLogP of 10.73, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-methylbut-3-enyl)-22,23-dihydroporphyrin-2-yl]-N-propylbut-1-en-2-amine is sourced from PubChem (CID 154679125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).