5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile

C50H33N7 — CID 147984764

About 5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile

5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile (PubChem CID 147984764) has the molecular formula C50H33N7 and a molecular weight of 731.86 g/mol. Its IUPAC name is 5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 147984764
• Molecular Formula: C50H33N7
• Molecular Weight: 731.86 g/mol
• Exact Mass: 731.28
• IUPAC Name: 5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile
• SMILES: CC1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)c1ccccc1n3-c1cc(C#N)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1
• InChI: InChI=1S/C50H33N7/c1-50(2)40-23-13-15-25-43(40)56(36-20-10-5-11-21-36)45-29-44-39(28-41(45)50)38-22-12-14-24-42(38)57(44)37-26-34(30-51)46(35(27-37)31-52)49-54-47(32-16-6-3-7-17-32)53-48(55-49)33-18-8-4-9-19-33/h3-29H,1-2H3
• InChIKey: ITXQPNUYLPIHAL-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 94.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.86
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile (CID 147984764) is 5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile is CC1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)c1ccccc1n3-c1cc(C#N)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1.

What is the InChIKey of 5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile?

The InChIKey is ITXQPNUYLPIHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N7/c1-50(2)40-23-13-15-25-43(40)56(36-20-10-5-11-21-36)45-29-44-39(28-41(45)50)38-22-12-14-24-42(38)57(44)37-26-34(30-51)46(35(27-37)31-52)49-54-47(32-16-6-3-7-17-32)53-48(55-49)33-18-8-4-9-19-33/h3-29H,1-2H3.

What are the key properties of 5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile?

5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile has a molecular weight of 731.86 g/mol, XLogP of 11.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 147984764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).