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

C72H44N6 — CID 121401985

IUPAC2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline
SMILESc1cc(-c2nc(-c3cccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c3)c3ccc4ccccc4c3n2)cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
InChIInChI=1S/C72H44N6/c1-2-22-52-45(17-1)35-38-59-70(46-18-15-20-48(41-46)75-66-33-13-7-27-57(66)60-43-50(36-39-68(60)75)77-62-29-9-3-23-53(62)54-24-4-10-30-63(54)77)73-72(74-71(52)59)47-19-16-21-49(42-47)76-67-34-14-8-28-58(67)61-44-51(37-40-69(61)76)78-64-31-11-5-25-55(64)56-26-6-12-32-65(56)78/h1-44H
InChIKeySVKKETBRPZBMBI-UHFFFAOYSA-N
MW993.19 g/mol
LogP18.51
Rot. Bonds6

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

2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline (PubChem CID 121401985) has the molecular formula C72H44N6 and a molecular weight of 993.19 g/mol. Its IUPAC name is 2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline.

Molecular Properties

Compound Name2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline
PubChem CID121401985
Molecular FormulaC72H44N6
Molecular Weight993.19 g/mol
Exact Mass992.36
IUPAC Name2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline
SMILESc1cc(-c2nc(-c3cccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c3)c3ccc4ccccc4c3n2)cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
InChIInChI=1S/C72H44N6/c1-2-22-52-45(17-1)35-38-59-70(46-18-15-20-48(41-46)75-66-33-13-7-27-57(66)60-43-50(36-39-68(60)75)77-62-29-9-3-23-53(62)54-24-4-10-30-63(54)77)73-72(74-71(52)59)47-19-16-21-49(42-47)76-67-34-14-8-28-58(67)61-44-51(37-40-69(61)76)78-64-31-11-5-25-55(64)56-26-6-12-32-65(56)78/h1-44H
InChIKeySVKKETBRPZBMBI-UHFFFAOYSA-N
XLogP18.51
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.19
LogP ≤ 518.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline
CID 121401991
2-[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline
CID 121402028
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-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline;4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline
CID 159453366
4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline
CID 121401702
2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
CID 121465327
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
4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline
CID 121401693
4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline
CID 121401969
2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(4-phenylphenyl)benzo[h]quinazoline
CID 121401965
2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline
CID 122497126

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline?
The IUPAC name of 2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline (CID 121401985) is 2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline.
What is the SMILES notation for 2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline?
The canonical SMILES for 2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline is c1cc(-c2nc(-c3cccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c3)c3ccc4ccccc4c3n2)cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1.
What is the InChIKey of 2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline?
The InChIKey is SVKKETBRPZBMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44N6/c1-2-22-52-45(17-1)35-38-59-70(46-18-15-20-48(41-46)75-66-33-13-7-27-57(66)60-43-50(36-39-68(60)75)77-62-29-9-3-23-53(62)54-24-4-10-30-63(54)77)73-72(74-71(52)59)47-19-16-21-49(42-47)76-67-34-14-8-28-58(67)61-44-51(37-40-69(61)76)78-64-31-11-5-25-55(64)56-26-6-12-32-65(56)78/h1-44H.
What are the key properties of 2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline?
2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline has a molecular weight of 993.19 g/mol, XLogP of 18.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline is sourced from PubChem (CID 121401985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).