N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine

C62H57N3 — CID 91164958

About N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine

N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 91164958) has the molecular formula C62H57N3 and a molecular weight of 844.16 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 91164958
• Molecular Formula: C62H57N3
• Molecular Weight: 844.16 g/mol
• Exact Mass: 843.46
• IUPAC Name: N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CC1(C)c2cccc3c2N2c4c1cc(C1=CC=C(N(C5=CCCC=C5)C5=CCCC=C5)C5C#CC=CC1=C5)cc4C(C)(C)c1cc(N(C4=CC=CCC4)c4ccccc4)cc(c12)C3(C)C
• InChI: InChI=1S/C62H57N3/c1-60(2)50-32-21-33-51-57(50)65-58-52(60)37-43(49-34-35-56(42-23-20-19-22-41(49)36-42)64(46-28-15-9-16-29-46)47-30-17-10-18-31-47)38-53(58)62(5,6)55-40-48(39-54(59(55)65)61(51,3)4)63(44-24-11-7-12-25-44)45-26-13-8-14-27-45/h7-8,11-13,15,17,19,21-22,24-26,28-40,42H,9-10,14,16,18,27H2,1-6H3
• InChIKey: XYLJXFGYRZAIMJ-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.16
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 91164958) is N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine is CC1(C)c2cccc3c2N2c4c1cc(C1=CC=C(N(C5=CCCC=C5)C5=CCCC=C5)C5C#CC=CC1=C5)cc4C(C)(C)c1cc(N(C4=CC=CCC4)c4ccccc4)cc(c12)C3(C)C.

What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is XYLJXFGYRZAIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H57N3/c1-60(2)50-32-21-33-51-57(50)65-58-52(60)37-43(49-34-35-56(42-23-20-19-22-41(49)36-42)64(46-28-15-9-16-29-46)47-30-17-10-18-31-47)38-53(58)62(5,6)55-40-48(39-54(59(55)65)61(51,3)4)63(44-24-11-7-12-25-44)45-26-13-8-14-27-45/h7-8,11-13,15,17,19,21-22,24-26,28-40,42H,9-10,14,16,18,27H2,1-6H3.

What are the key properties of N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine?

N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 844.16 g/mol, XLogP of 15.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-1,3-dien-1-yl-11-[5-[di(cyclohexa-1,5-dien-1-yl)amino]-2-bicyclo[4.4.1]undeca-1(11),2,4,9-tetraen-7-ynyl]-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 91164958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).