4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile

C72H52N18 — CID 155003347

About 4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile

4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (PubChem CID 155003347) has the molecular formula C72H52N18 and a molecular weight of 1169.33 g/mol. Its IUPAC name is 4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• PubChem CID: 155003347
• Molecular Formula: C72H52N18
• Molecular Weight: 1169.33 g/mol
• Exact Mass: 1168.46
• IUPAC Name: 4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• SMILES: Cc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2ccc(C#N)cc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3ccc(-c4nc(C)nc(C)n4)cc3c3cc(-c4nc(C)nc(C)n4)ccc32)n1
• InChI: InChI=1S/C72H52N18/c1-38-74-39(2)79-68(78-38)49-21-27-61-56(32-49)57-33-50(69-80-40(3)75-41(4)81-69)22-28-62(57)89(61)60-26-19-46(37-73)31-55(60)54-25-20-53(72-87-66(47-15-11-9-12-16-47)86-67(88-72)48-17-13-10-14-18-48)36-65(54)90-63-29-23-51(70-82-42(5)76-43(6)83-70)34-58(63)59-35-52(24-30-64(59)90)71-84-44(7)77-45(8)85-71/h9-36H,1-8H3
• InChIKey: ASLDKEWGOIYAEC-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 227.00 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.33
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

The IUPAC name of 4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (CID 155003347) is 4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

What is the SMILES notation for 4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

The canonical SMILES for 4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is Cc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2ccc(C#N)cc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3ccc(-c4nc(C)nc(C)n4)cc3c3cc(-c4nc(C)nc(C)n4)ccc32)n1.

What is the InChIKey of 4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

The InChIKey is ASLDKEWGOIYAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52N18/c1-38-74-39(2)79-68(78-38)49-21-27-61-56(32-49)57-33-50(69-80-40(3)75-41(4)81-69)22-28-62(57)89(61)60-26-19-46(37-73)31-55(60)54-25-20-53(72-87-66(47-15-11-9-12-16-47)86-67(88-72)48-17-13-10-14-18-48)36-65(54)90-63-29-23-51(70-82-42(5)76-43(6)83-70)34-58(63)59-35-52(24-30-64(59)90)71-84-44(7)77-45(8)85-71/h9-36H,1-8H3.

What are the key properties of 4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile has a molecular weight of 1169.33 g/mol, XLogP of 14.48, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 155003347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).