2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile

C167H103F6N13 — CID 159604025

About 2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile

2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile (PubChem CID 159604025) has the molecular formula C167H103F6N13 and a molecular weight of 2405.74 g/mol. Its IUPAC name is 2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile
• PubChem CID: 159604025
• Molecular Formula: C167H103F6N13
• Molecular Weight: 2405.74 g/mol
• Exact Mass: 2403.84
• IUPAC Name: 2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile
• SMILES: Cc1cc(-c2nc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)nc3c2ccc2ccccc23)cc(C(F)(F)F)c1.Cc1cc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc3)nc3c2ccc2ccccc23)cc(C(F)(F)F)c1.N#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)cc4)nc4c3ccc3ccccc34)c2)c1
• InChI: InChI=1S/C61H37N5.C56H35F3N4.C50H31F3N4/c62-38-39-12-10-14-42(34-39)43-15-11-16-46(35-43)59-52-31-26-40-13-4-5-19-49(40)60(52)64-61(63-59)41-24-29-48(30-25-41)66-56-23-9-7-21-51(56)54-37-45(28-33-58(54)66)44-27-32-57-53(36-44)50-20-6-8-22-55(50)65(57)47-17-2-1-3-18-47;1-34-29-39(31-40(30-34)56(57,58)59)53-47-27-21-35-11-5-6-14-43(35)54(47)61-55(60-53)36-19-24-42(25-20-36)63-49-17-9-7-15-44(49)46-26-22-38(33-52(46)63)37-23-28-51-48(32-37)45-16-8-10-18-50(45)62(51)41-12-3-2-4-13-41;1-30-26-33(28-34(27-30)50(51,52)53)47-41-24-20-31-10-2-3-11-37(31)48(41)55-49(54-47)32-18-21-35(22-19-32)56-45-17-9-6-14-40(45)42-29-36(23-25-46(42)56)57-43-15-7-4-12-38(43)39-13-5-8-16-44(39)57/h1-37H;2-33H,1H3;2-29H,1H3
• InChIKey: MLVQDJRZQSLLCE-UHFFFAOYSA-N
• XLogP: 44.46
• TPSA: 130.71 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2405.74
LogP ≤ 5	44.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile?

The IUPAC name of 2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile (CID 159604025) is 2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile is Cc1cc(-c2nc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)nc3c2ccc2ccccc23)cc(C(F)(F)F)c1.Cc1cc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc3)nc3c2ccc2ccccc23)cc(C(F)(F)F)c1.N#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)cc4)nc4c3ccc3ccccc34)c2)c1.

What is the InChIKey of 2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile?

The InChIKey is MLVQDJRZQSLLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5.C56H35F3N4.C50H31F3N4/c62-38-39-12-10-14-42(34-39)43-15-11-16-46(35-43)59-52-31-26-40-13-4-5-19-49(40)60(52)64-61(63-59)41-24-29-48(30-25-41)66-56-23-9-7-21-51(56)54-37-45(28-33-58(54)66)44-27-32-57-53(36-44)50-20-6-8-22-55(50)65(57)47-17-2-1-3-18-47;1-34-29-39(31-40(30-34)56(57,58)59)53-47-27-21-35-11-5-6-14-43(35)54(47)61-55(60-53)36-19-24-42(25-20-36)63-49-17-9-7-15-44(49)46-26-22-38(33-52(46)63)37-23-28-51-48(32-37)45-16-8-10-18-50(45)62(51)41-12-3-2-4-13-41;1-30-26-33(28-34(27-30)50(51,52)53)47-41-24-20-31-10-2-3-11-37(31)48(41)55-49(54-47)32-18-21-35(22-19-32)56-45-17-9-6-14-40(45)42-29-36(23-25-46(42)56)57-43-15-7-4-12-38(43)39-13-5-8-16-44(39)57/h1-37H;2-33H,1H3;2-29H,1H3.

What are the key properties of 2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile?

2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile has a molecular weight of 2405.74 g/mol, XLogP of 44.46, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline;4-[3-methyl-5-(trifluoromethyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;3-[3-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 159604025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).