tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate

C61H57N5O2 — CID 135476020

About tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate

tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate (PubChem CID 135476020) has the molecular formula C61H57N5O2 and a molecular weight of 892.16 g/mol. Its IUPAC name is tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate
• PubChem CID: 135476020
• Molecular Formula: C61H57N5O2
• Molecular Weight: 892.16 g/mol
• Exact Mass: 891.45
• IUPAC Name: tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate
• SMILES: C=CCC(CC=C)(CC=C)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)OC(C)(C)C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C61H57N5O2/c1-9-36-61(37-10-2,38-11-3)45-24-20-43(21-25-45)57-51-32-28-47(63-51)55(41-16-12-39(4)13-17-41)49-30-34-53(65-49)58(44-22-26-46(27-23-44)62-59(67)68-60(6,7)8)54-35-31-50(66-54)56(48-29-33-52(57)64-48)42-18-14-40(5)15-19-42/h9-35,63,66H,1-3,36-38H2,4-8H3,(H,62,67)/b55-47-,55-49-,56-48-,56-50-,57-51-,57-52-,58-53-,58-54-
• InChIKey: HCKKINVFMAJKNA-UJNHEQPASA-N
• XLogP: 16.25
• TPSA: 95.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.16
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate (CID 135476020) is tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate is C=CCC(CC=C)(CC=C)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)OC(C)(C)C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate?

The InChIKey is HCKKINVFMAJKNA-UJNHEQPASA-N. The full InChI is InChI=1S/C61H57N5O2/c1-9-36-61(37-10-2,38-11-3)45-24-20-43(21-25-45)57-51-32-28-47(63-51)55(41-16-12-39(4)13-17-41)49-30-34-53(65-49)58(44-22-26-46(27-23-44)62-59(67)68-60(6,7)8)54-35-31-50(66-54)56(48-29-33-52(57)64-48)42-18-14-40(5)15-19-42/h9-35,63,66H,1-3,36-38H2,4-8H3,(H,62,67)/b55-47-,55-49-,56-48-,56-50-,57-51-,57-52-,58-53-,58-54-.

What are the key properties of tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate?

tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate has a molecular weight of 892.16 g/mol, XLogP of 16.25, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate is sourced from PubChem (CID 135476020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).