9-N,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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

C63H44N2 — CID 20733622

About 9-N,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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 20733622) has the molecular formula C63H44N2 and a molecular weight of 829.06 g/mol. Its IUPAC name is 9-N,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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: 20733622
• Molecular Formula: C63H44N2
• Molecular Weight: 829.06 g/mol
• Exact Mass: 828.35
• IUPAC Name: 9-N,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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(c7ccc(C)cc7)c7ccc(/C=C/c8ccccc8)cc7)c7cccc8c9cccc2c9c(c34)c(c65)c78)cc1
• InChI: InChI=1S/C63H44N2/c1-39-21-31-44(32-22-39)64(45-33-23-40(2)24-34-45)62-52-17-7-13-48-50-15-9-19-54-58(50)61-59-51(49-14-8-18-53(62)57(49)60(61)56(48)52)16-10-20-55(59)63(54)65(46-35-25-41(3)26-36-46)47-37-29-43(30-38-47)28-27-42-11-5-4-6-12-42/h4-38H,1-3H3/b28-27+
• InChIKey: QGZQQBJYAGKMGL-BYYHNAKLSA-N
• XLogP: 18.11
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.06
LogP ≤ 5	18.11
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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 20733622) is 9-N,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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(c7ccc(C)cc7)c7ccc(/C=C/c8ccccc8)cc7)c7cccc8c9cccc2c9c(c34)c(c65)c78)cc1.

What is the InChIKey of 9-N,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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 QGZQQBJYAGKMGL-BYYHNAKLSA-N. The full InChI is InChI=1S/C63H44N2/c1-39-21-31-44(32-22-39)64(45-33-23-40(2)24-34-45)62-52-17-7-13-48-50-15-9-19-54-58(50)61-59-51(49-14-8-18-53(62)57(49)60(61)56(48)52)16-10-20-55(59)63(54)65(46-35-25-41(3)26-36-46)47-37-29-43(30-38-47)28-27-42-11-5-4-6-12-42/h4-38H,1-3H3/b28-27+.

What are the key properties of 9-N,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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 829.06 g/mol, XLogP of 18.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[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 20733622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).