9-N,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine

C66H54N2 — CID 20733566

About 9-N,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine

9-N,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine (PubChem CID 20733566) has the molecular formula C66H54N2 and a molecular weight of 875.17 g/mol. Its IUPAC name is 9-N,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]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,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine
• PubChem CID: 20733566
• Molecular Formula: C66H54N2
• Molecular Weight: 875.17 g/mol
• Exact Mass: 874.43
• IUPAC Name: 9-N,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine
• SMILES: C(=C1CCCCC1)c1ccc(N(c2ccccc2)c2c3ccccc3c3c4c2cccc4c2cccc4c(N(c5ccccc5)c5ccc(C=C6CCCCC6)cc5)c5ccccc5c3c42)cc1
• InChI: InChI=1S/C66H54N2/c1-5-19-45(20-6-1)43-47-35-39-51(40-36-47)67(49-23-9-3-10-24-49)65-57-29-15-13-27-55(57)63-61-53(31-17-33-59(61)65)54-32-18-34-60-62(54)64(63)56-28-14-16-30-58(56)66(60)68(50-25-11-4-12-26-50)52-41-37-48(38-42-52)44-46-21-7-2-8-22-46/h3-4,9-18,23-44H,1-2,5-8,19-22H2
• InChIKey: FGJRHXNNQYKYMR-UHFFFAOYSA-N
• XLogP: 19.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.17
LogP ≤ 5	19.68
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,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]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,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine (CID 20733566) is 9-N,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]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,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]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,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine is C(=C1CCCCC1)c1ccc(N(c2ccccc2)c2c3ccccc3c3c4c2cccc4c2cccc4c(N(c5ccccc5)c5ccc(C=C6CCCCC6)cc5)c5ccccc5c3c42)cc1.

What is the InChIKey of 9-N,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine?

The InChIKey is FGJRHXNNQYKYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54N2/c1-5-19-45(20-6-1)43-47-35-39-51(40-36-47)67(49-23-9-3-10-24-49)65-57-29-15-13-27-55(57)63-61-53(31-17-33-59(61)65)54-32-18-34-60-62(54)64(63)56-28-14-16-30-58(56)66(60)68(50-25-11-4-12-26-50)52-41-37-48(38-42-52)44-46-21-7-2-8-22-46/h3-4,9-18,23-44H,1-2,5-8,19-22H2.

What are the key properties of 9-N,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine?

9-N,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]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 875.17 g/mol, XLogP of 19.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,20-N-bis[4-(cyclohexylidenemethyl)phenyl]-9-N,20-N-diphenylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]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 20733566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).