4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline

C225H143F3N12O — CID 157173920

About 4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline

4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline (PubChem CID 157173920) has the molecular formula C225H143F3N12O and a molecular weight of 3087.70 g/mol. Its IUPAC name is 4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline.

Molecular Properties

• Compound Name: 4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline
• PubChem CID: 157173920
• Molecular Formula: C225H143F3N12O
• Molecular Weight: 3087.70 g/mol
• Exact Mass: 3085.15
• IUPAC Name: 4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline
• SMILES: COc1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccc8c(c7)c7cc(-c9ccccc9)ccc7n8-c7ccccc7)ccc65)cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccc8c(c7)c7cc(-c9ccccc9)ccc7n8-c7ccccc7)ccc65)c4)c4ccc5ccccc5c4n3)c2)cc1.Cc1cc(-c2nc(-c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6cc(-c8ccccc8)ccc6n7-c6ccccc6)ccc54)cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6cc(-c8ccccc8)ccc6n7-c6ccccc6)ccc54)c3)nc3c2ccc2ccccc23)cc(C(F)(F)F)c1
• InChI: InChI=1S/C115H74N6O.C110H69F3N6/c1-122-94-50-39-77(40-51-94)79-32-22-33-88(61-79)115-116-113(96-52-41-78-31-20-21-38-95(78)114(96)117-115)89-62-92(120-109-55-44-82(75-27-12-4-13-28-75)66-99(109)103-70-86(48-59-111(103)120)84-46-57-107-101(68-84)97-64-80(73-23-8-2-9-24-73)42-53-105(97)118(107)90-34-16-6-17-35-90)72-93(63-89)121-110-56-45-83(76-29-14-5-15-30-76)67-100(110)104-71-87(49-60-112(104)121)85-47-58-108-102(69-85)98-65-81(74-25-10-3-11-26-74)43-54-106(98)119(108)91-36-18-7-19-37-91;1-68-54-82(56-84(55-68)110(111,112)113)107-90-45-36-73-30-20-21-35-89(73)108(90)115-109(114-107)83-57-87(118-103-48-39-76(71-26-12-4-13-27-71)61-93(103)97-65-80(43-52-105(97)118)78-41-50-101-95(63-78)91-59-74(69-22-8-2-9-23-69)37-46-99(91)116(101)85-31-16-6-17-32-85)67-88(58-83)119-104-49-40-77(72-28-14-5-15-29-72)62-94(104)98-66-81(44-53-106(98)119)79-42-51-102-96(64-79)92-60-75(70-24-10-3-11-25-70)38-47-100(92)117(102)86-33-18-7-19-34-86/h2-72H,1H3;2-67H,1H3
• InChIKey: ANUFARYBTGPXBF-UHFFFAOYSA-N
• XLogP: 60.02
• TPSA: 100.23 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3087.70
LogP ≤ 5	60.02
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 4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline?

The IUPAC name of 4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline (CID 157173920) is 4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline.

What is the SMILES notation for 4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline?

The canonical SMILES for 4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline is COc1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccc8c(c7)c7cc(-c9ccccc9)ccc7n8-c7ccccc7)ccc65)cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccc8c(c7)c7cc(-c9ccccc9)ccc7n8-c7ccccc7)ccc65)c4)c4ccc5ccccc5c4n3)c2)cc1.Cc1cc(-c2nc(-c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6cc(-c8ccccc8)ccc6n7-c6ccccc6)ccc54)cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6cc(-c8ccccc8)ccc6n7-c6ccccc6)ccc54)c3)nc3c2ccc2ccccc23)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline?

The InChIKey is ANUFARYBTGPXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H74N6O.C110H69F3N6/c1-122-94-50-39-77(40-51-94)79-32-22-33-88(61-79)115-116-113(96-52-41-78-31-20-21-38-95(78)114(96)117-115)89-62-92(120-109-55-44-82(75-27-12-4-13-28-75)66-99(109)103-70-86(48-59-111(103)120)84-46-57-107-101(68-84)97-64-80(73-23-8-2-9-24-73)42-53-105(97)118(107)90-34-16-6-17-35-90)72-93(63-89)121-110-56-45-83(76-29-14-5-15-30-76)67-100(110)104-71-87(49-60-112(104)121)85-47-58-108-102(69-85)98-65-81(74-25-10-3-11-26-74)43-54-106(98)119(108)91-36-18-7-19-37-91;1-68-54-82(56-84(55-68)110(111,112)113)107-90-45-36-73-30-20-21-35-89(73)108(90)115-109(114-107)83-57-87(118-103-48-39-76(71-26-12-4-13-27-71)61-93(103)97-65-80(43-52-105(97)118)78-41-50-101-95(63-78)91-59-74(69-22-8-2-9-23-69)37-46-99(91)116(101)85-31-16-6-17-32-85)67-88(58-83)119-104-49-40-77(72-28-14-5-15-29-72)62-94(104)98-66-81(44-53-106(98)119)79-42-51-102-96(64-79)92-60-75(70-24-10-3-11-25-70)38-47-100(92)117(102)86-33-18-7-19-34-86/h2-72H,1H3;2-67H,1H3.

What are the key properties of 4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline?

4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline has a molecular weight of 3087.70 g/mol, XLogP of 60.02, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline is sourced from PubChem (CID 157173920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).