4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C85H62ClN9 — CID 163935675

About 4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 163935675) has the molecular formula C85H62ClN9 and a molecular weight of 1244.95 g/mol. Its IUPAC name is 4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 163935675
• Molecular Formula: C85H62ClN9
• Molecular Weight: 1244.95 g/mol
• Exact Mass: 1243.48
• IUPAC Name: 4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: C.C.N#Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-n1c2ccccc2c2c3c4ccccc4n(-c4ccccc4)c3ccc21.N#Cc1c(Cl)nc(-c2ccccc2)nc1-c1ccccc1.[H][H].c1ccc(-n2c3ccccc3c3c4c(ccc32)Cc2ccccc2-4)cc1
• InChI: InChI=1S/C41H25N5.C25H17N.C17H10ClN3.2CH4.H2/c42-26-32-39(27-14-4-1-5-15-27)43-40(28-16-6-2-7-17-28)44-41(32)46-34-23-13-11-21-31(34)38-36(46)25-24-35-37(38)30-20-10-12-22-33(30)45(35)29-18-8-3-9-19-29;1-2-9-19(10-3-1)26-22-13-7-6-12-21(22)25-23(26)15-14-18-16-17-8-4-5-11-20(17)24(18)25;18-16-14(11-19)15(12-7-3-1-4-8-12)20-17(21-16)13-9-5-2-6-10-13;;;/h1-25H;1-15H,16H2;1-10H;2*1H4;1H
• InChIKey: RMPAZZIDGDCZKC-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 113.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1244.95
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 163935675) is 4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is C.C.N#Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-n1c2ccccc2c2c3c4ccccc4n(-c4ccccc4)c3ccc21.N#Cc1c(Cl)nc(-c2ccccc2)nc1-c1ccccc1.[H][H].c1ccc(-n2c3ccccc3c3c4c(ccc32)Cc2ccccc2-4)cc1.

What is the InChIKey of 4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is RMPAZZIDGDCZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5.C25H17N.C17H10ClN3.2CH4.H2/c42-26-32-39(27-14-4-1-5-15-27)43-40(28-16-6-2-7-17-28)44-41(32)46-34-23-13-11-21-31(34)38-36(46)25-24-35-37(38)30-20-10-12-22-33(30)45(35)29-18-8-3-9-19-29;1-2-9-19(10-3-1)26-22-13-7-6-12-21(22)25-23(26)15-14-18-16-17-8-4-5-11-20(17)24(18)25;18-16-14(11-19)15(12-7-3-1-4-8-12)20-17(21-16)13-9-5-2-6-10-13;;;/h1-25H;1-15H,16H2;1-10H;2*1H4;1H.

What are the key properties of 4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 1244.95 g/mol, XLogP of 22.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2,6-diphenylpyrimidine-5-carbonitrile;2,4-diphenyl-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidine-5-carbonitrile;methane;molecular hydrogen;9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 163935675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).