13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine

C66H48N4 — CID 167420384

About 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine

13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine (PubChem CID 167420384) has the molecular formula C66H48N4 and a molecular weight of 897.14 g/mol. Its IUPAC name is 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine.

Molecular Properties

• Compound Name: 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine
• PubChem CID: 167420384
• Molecular Formula: C66H48N4
• Molecular Weight: 897.14 g/mol
• Exact Mass: 896.39
• IUPAC Name: 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine
• SMILES: C1=CCC(N(c2cccc(-c3ccccc3)c2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2c3c(c4ccccc4n35)=C(N(C3=C[C@@H](c4ccccc4)CC=C3)c3ccccc3)CC2)C=C1
• InChI: InChI=1S/C66H48N4/c1-5-19-43(20-6-1)45-23-17-29-49(39-45)67(47-25-9-3-10-26-47)59-37-35-51-55-41-62-56(42-61(55)69-57-33-15-13-31-53(57)63(59)65(51)69)52-36-38-60(64-54-32-14-16-34-58(54)70(62)66(52)64)68(48-27-11-4-12-28-48)50-30-18-24-46(40-50)44-21-7-2-8-22-44/h1-23,25,27-35,37,39-42,46-47H,24,26,36,38H2/t46-,47?/m0/s1
• InChIKey: JQINPICKPJMPNZ-XTCXTYGJSA-N
• XLogP: 15.99
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.14
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine?

The IUPAC name of 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine (CID 167420384) is 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine.

What is the SMILES notation for 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine?

The canonical SMILES for 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine is C1=CCC(N(c2cccc(-c3ccccc3)c2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2c3c(c4ccccc4n35)=C(N(C3=C[C@@H](c4ccccc4)CC=C3)c3ccccc3)CC2)C=C1.

What is the InChIKey of 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine?

The InChIKey is JQINPICKPJMPNZ-XTCXTYGJSA-N. The full InChI is InChI=1S/C66H48N4/c1-5-19-43(20-6-1)45-23-17-29-49(39-45)67(47-25-9-3-10-26-47)59-37-35-51-55-41-62-56(42-61(55)69-57-33-15-13-31-53(57)63(59)65(51)69)52-36-38-60(64-54-32-14-16-34-58(54)70(62)66(52)64)68(48-27-11-4-12-28-48)50-30-18-24-46(40-50)44-21-7-2-8-22-44/h1-23,25,27-35,37,39-42,46-47H,24,26,36,38H2/t46-,47?/m0/s1.

What are the key properties of 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine?

13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine has a molecular weight of 897.14 g/mol, XLogP of 15.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-28-N-[(3S)-3-phenylcyclohexa-1,5-dien-1-yl]-13-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine is sourced from PubChem (CID 167420384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).