9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine

C61H46N2 — CID 20733621

About 9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine

9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine (PubChem CID 20733621) has the molecular formula C61H46N2 and a molecular weight of 807.05 g/mol. Its IUPAC name is 9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine.

Molecular Properties

• Compound Name: 9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine
• PubChem CID: 20733621
• Molecular Formula: C61H46N2
• Molecular Weight: 807.05 g/mol
• Exact Mass: 806.37
• IUPAC Name: 9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2c3cccc4c5cccc6c(N(c7ccccc7)c7ccc(C=C8CCCCC8)cc7)c7cccc8c9cccc2c9c(c34)c(c65)c78)cc1
• InChI: InChI=1S/C61H46N2/c1-38-25-31-43(32-26-38)63(44-33-27-39(2)28-34-44)61-52-23-11-19-48-46-17-9-21-50-54(46)58-55-47(49-20-12-24-53(61)57(49)59(58)56(48)52)18-10-22-51(55)60(50)62(42-15-7-4-8-16-42)45-35-29-41(30-36-45)37-40-13-5-3-6-14-40/h4,7-12,15-37H,3,5-6,13-14H2,1-2H3
• InChIKey: FUCFUJURDVLFCQ-UHFFFAOYSA-N
• XLogP: 17.98
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.05
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine?

The IUPAC name of 9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine (CID 20733621) is 9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine.

What is the SMILES notation for 9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine?

The canonical SMILES for 9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine is Cc1ccc(N(c2ccc(C)cc2)c2c3cccc4c5cccc6c(N(c7ccccc7)c7ccc(C=C8CCCCC8)cc7)c7cccc8c9cccc2c9c(c34)c(c65)c78)cc1.

What is the InChIKey of 9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine?

The InChIKey is FUCFUJURDVLFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N2/c1-38-25-31-43(32-26-38)63(44-33-27-39(2)28-34-44)61-52-23-11-19-48-46-17-9-21-50-54(46)58-55-47(49-20-12-24-53(61)57(49)59(58)56(48)52)18-10-22-51(55)60(50)62(42-15-7-4-8-16-42)45-35-29-41(30-36-45)37-40-13-5-3-6-14-40/h4,7-12,15-37H,3,5-6,13-14H2,1-2H3.

What are the key properties of 9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine?

9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine has a molecular weight of 807.05 g/mol, XLogP of 17.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-[4-(cyclohexylidenemethyl)phenyl]-20-N,20-N-bis(4-methylphenyl)-9-N-phenyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine is sourced from PubChem (CID 20733621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).