3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile

C65H43N7 — CID 138630426

About 3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile

3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile (PubChem CID 138630426) has the molecular formula C65H43N7 and a molecular weight of 922.11 g/mol. Its IUPAC name is 3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
• PubChem CID: 138630426
• Molecular Formula: C65H43N7
• Molecular Weight: 922.11 g/mol
• Exact Mass: 921.36
• IUPAC Name: 3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1ccc(C#N)cc1-c1nc(-c2ccccc2)nc(-c2cc(C#N)ccc2-n2c3ccccc3c3c4c(ccc32)C(C)(C)c2ccccc2-4)n1
• InChI: InChI=1S/C65H43N7/c1-64(2)47-22-12-8-18-41(47)57-49(64)28-32-55-59(57)43-20-10-14-24-51(43)71(55)53-30-26-38(36-66)34-45(53)62-68-61(40-16-6-5-7-17-40)69-63(70-62)46-35-39(37-67)27-31-54(46)72-52-25-15-11-21-44(52)60-56(72)33-29-50-58(60)42-19-9-13-23-48(42)65(50,3)4/h5-35H,1-4H3
• InChIKey: DYTQTBGUZAYJPA-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 96.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.11
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?

The IUPAC name of 3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile (CID 138630426) is 3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile.

What is the SMILES notation for 3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?

The canonical SMILES for 3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile is CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1ccc(C#N)cc1-c1nc(-c2ccccc2)nc(-c2cc(C#N)ccc2-n2c3ccccc3c3c4c(ccc32)C(C)(C)c2ccccc2-4)n1.

What is the InChIKey of 3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?

The InChIKey is DYTQTBGUZAYJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H43N7/c1-64(2)47-22-12-8-18-41(47)57-49(64)28-32-55-59(57)43-20-10-14-24-51(43)71(55)53-30-26-38(36-66)34-45(53)62-68-61(40-16-6-5-7-17-40)69-63(70-62)46-35-39(37-67)27-31-54(46)72-52-25-15-11-21-44(52)60-56(72)33-29-50-58(60)42-19-9-13-23-48(42)65(50,3)4/h5-35H,1-4H3.

What are the key properties of 3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?

3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile has a molecular weight of 922.11 g/mol, XLogP of 15.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile is sourced from PubChem (CID 138630426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).