4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile

C128H82N12 — CID 158050034

About 4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile

4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 158050034) has the molecular formula C128H82N12 and a molecular weight of 1788.15 g/mol. Its IUPAC name is 4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile
• PubChem CID: 158050034
• Molecular Formula: C128H82N12
• Molecular Weight: 1788.15 g/mol
• Exact Mass: 1786.68
• IUPAC Name: 4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile
• SMILES: N#Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1cc(-c2ccc(-c3ccccn3)cc2)cc(-c2ccc(-c3ccccn3)cc2)c1.N#Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.N#Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2
• InChI: InChI=1S/C45H29N5.C42H27N3.C41H26N4/c46-30-40-43(35-11-3-1-4-12-35)49-45(36-13-5-2-6-14-36)50-44(40)39-28-37(31-17-21-33(22-18-31)41-15-7-9-25-47-41)27-38(29-39)32-19-23-34(24-20-32)42-16-8-10-26-48-42;43-28-36-39(29-15-5-1-6-16-29)44-41(30-17-7-2-8-18-30)45-40(36)31-25-26-35-34-23-13-14-24-37(34)42(38(35)27-31,32-19-9-3-10-20-32)33-21-11-4-12-22-33;42-27-36-39(30-11-3-1-4-12-30)43-41(32-13-5-2-6-14-32)44-40(36)31-21-19-28(20-22-31)29-23-25-33(26-24-29)45-37-17-9-7-15-34(37)35-16-8-10-18-38(35)45/h1-29H;1-27H;1-26H
• InChIKey: FJJDQLAUWKKZCE-UHFFFAOYSA-N
• XLogP: 30.63
• TPSA: 179.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.15
LogP ≤ 5	30.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile?

The IUPAC name of 4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile (CID 158050034) is 4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile?

The canonical SMILES for 4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1cc(-c2ccc(-c3ccccn3)cc2)cc(-c2ccc(-c3ccccn3)cc2)c1.N#Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.N#Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.

What is the InChIKey of 4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile?

The InChIKey is FJJDQLAUWKKZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5.C42H27N3.C41H26N4/c46-30-40-43(35-11-3-1-4-12-35)49-45(36-13-5-2-6-14-36)50-44(40)39-28-37(31-17-21-33(22-18-31)41-15-7-9-25-47-41)27-38(29-39)32-19-23-34(24-20-32)42-16-8-10-26-48-42;43-28-36-39(29-15-5-1-6-16-29)44-41(30-17-7-2-8-18-30)45-40(36)31-25-26-35-34-23-13-14-24-37(34)42(38(35)27-31,32-19-9-3-10-20-32)33-21-11-4-12-22-33;42-27-36-39(30-11-3-1-4-12-30)43-41(32-13-5-2-6-14-32)44-40(36)31-21-19-28(20-22-31)29-23-25-33(26-24-29)45-37-17-9-7-15-34(37)35-16-8-10-18-38(35)45/h1-29H;1-27H;1-26H.

What are the key properties of 4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile?

4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 1788.15 g/mol, XLogP of 30.63, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-(4-carbazol-9-ylphenyl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-(9,9-diphenylfluoren-2-yl)-2,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 158050034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).