4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline

C96H59N7 — CID 121465350

IUPAC4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-n6c7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c6ccc7ccccc7c6n5)c4)ccc32)cc1
InChIInChI=1S/C96H59N7/c1-4-23-68(24-5-1)99-84-35-16-12-31-73(84)78-54-61(40-47-88(78)99)62-43-50-91-81(57-62)76-34-15-19-38-87(76)102(91)71-29-20-22-67(53-71)95-97-94-72-30-11-10-21-60(72)39-46-77(94)96(98-95)103-92-51-44-65(63-41-48-89-79(55-63)74-32-13-17-36-85(74)100(89)69-25-6-2-7-26-69)58-82(92)83-59-66(45-52-93(83)103)64-42-49-90-80(56-64)75-33-14-18-37-86(75)101(90)70-27-8-3-9-28-70/h1-59H
InChIKeyCFGBHNCGZMSUPM-UHFFFAOYSA-N
MW1310.58 g/mol
LogP24.94
Rot. Bonds9

About 4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline

4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline (PubChem CID 121465350) has the molecular formula C96H59N7 and a molecular weight of 1310.58 g/mol. Its IUPAC name is 4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline.

Molecular Properties

Compound Name4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
PubChem CID121465350
Molecular FormulaC96H59N7
Molecular Weight1310.58 g/mol
Exact Mass1309.48
IUPAC Name4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-n6c7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c6ccc7ccccc7c6n5)c4)ccc32)cc1
InChIInChI=1S/C96H59N7/c1-4-23-68(24-5-1)99-84-35-16-12-31-73(84)78-54-61(40-47-88(78)99)62-43-50-91-81(57-62)76-34-15-19-38-87(76)102(91)71-29-20-22-67(53-71)95-97-94-72-30-11-10-21-60(72)39-46-77(94)96(98-95)103-92-51-44-65(63-41-48-89-79(55-63)74-32-13-17-36-85(74)100(89)69-25-6-2-7-26-69)58-82(92)83-59-66(45-52-93(83)103)64-42-49-90-80(56-64)75-33-14-18-37-86(75)101(90)70-27-8-3-9-28-70/h1-59H
InChIKeyCFGBHNCGZMSUPM-UHFFFAOYSA-N
XLogP24.94
TPSA50.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.58
LogP ≤ 524.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline
CID 121404382
4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-phenylbenzo[h]quinazoline
CID 121401961
2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
CID 121402159
4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline
CID 121401700
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 90211376
2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline
CID 121401985
3-(9-phenylcarbazol-3-yl)-9-[3-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 134236877
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158317836
3-(3-carbazol-9-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 58943700
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 58511626
3-[9-[3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 130304706
2-[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline
CID 121402028

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline?
The IUPAC name of 4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline (CID 121465350) is 4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline.
What is the SMILES notation for 4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline?
The canonical SMILES for 4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-n6c7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c6ccc7ccccc7c6n5)c4)ccc32)cc1.
What is the InChIKey of 4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline?
The InChIKey is CFGBHNCGZMSUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H59N7/c1-4-23-68(24-5-1)99-84-35-16-12-31-73(84)78-54-61(40-47-88(78)99)62-43-50-91-81(57-62)76-34-15-19-38-87(76)102(91)71-29-20-22-67(53-71)95-97-94-72-30-11-10-21-60(72)39-46-77(94)96(98-95)103-92-51-44-65(63-41-48-89-79(55-63)74-32-13-17-36-85(74)100(89)69-25-6-2-7-26-69)58-82(92)83-59-66(45-52-93(83)103)64-42-49-90-80(56-64)75-33-14-18-37-86(75)101(90)70-27-8-3-9-28-70/h1-59H.
What are the key properties of 4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline?
4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline has a molecular weight of 1310.58 g/mol, XLogP of 24.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline is sourced from PubChem (CID 121465350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).