6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine

C68H40N4 — CID 166031794

About 6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine

6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine (PubChem CID 166031794) has the molecular formula C68H40N4 and a molecular weight of 913.10 g/mol. Its IUPAC name is 6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine.

Molecular Properties

• Compound Name: 6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
• PubChem CID: 166031794
• Molecular Formula: C68H40N4
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.33
• IUPAC Name: 6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
• SMILES: c1ccc(N(c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccccc5)c5cc6c7ccccc7n7c8ccccc8c(c5)c67)cc3cc2-4)c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1
• InChI: InChI=1S/C68H40N4/c1-3-15-45(16-4-1)69(49-37-59-51-19-7-11-23-63(51)71-64-24-12-8-20-52(64)60(38-49)67(59)71)47-29-27-41-33-55-57(35-43(41)31-47)56-34-42-28-30-48(32-44(42)36-58(55)56)70(46-17-5-2-6-18-46)50-39-61-53-21-9-13-25-65(53)72-66-26-14-10-22-54(66)62(40-50)68(61)72/h1-40H
• InChIKey: ZZYNLZYAKXCWEX-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.10
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine?

The IUPAC name of 6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine (CID 166031794) is 6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine.

What is the SMILES notation for 6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine?

The canonical SMILES for 6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine is c1ccc(N(c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccccc5)c5cc6c7ccccc7n7c8ccccc8c(c5)c67)cc3cc2-4)c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1.

What is the InChIKey of 6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine?

The InChIKey is ZZYNLZYAKXCWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40N4/c1-3-15-45(16-4-1)69(49-37-59-51-19-7-11-23-63(51)71-64-24-12-8-20-52(64)60(38-49)67(59)71)47-29-27-41-33-55-57(35-43(41)31-47)56-34-42-28-30-48(32-44(42)36-58(55)56)70(46-17-5-2-6-18-46)50-39-61-53-21-9-13-25-65(53)72-66-26-14-10-22-54(66)62(40-50)68(61)72/h1-40H.

What are the key properties of 6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine?

6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine has a molecular weight of 913.10 g/mol, XLogP of 18.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine is sourced from PubChem (CID 166031794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).