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

C49H32N4O — CID 121401700

IUPAC4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline
SMILESCOc1cccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c4ccc5ccccc5c4n3)cc2)c1
InChIInChI=1S/C49H32N4O/c1-54-36-13-10-12-34(29-36)31-21-23-33(24-22-31)48-50-47-37-14-3-2-11-32(37)25-27-41(47)49(51-48)53-45-20-9-6-17-40(45)42-30-35(26-28-46(42)53)52-43-18-7-4-15-38(43)39-16-5-8-19-44(39)52/h2-30H,1H3
InChIKeyZKEVWGFLLGPBOA-UHFFFAOYSA-N
MW692.82 g/mol
LogP12.32
Rot. Bonds5

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

4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline (PubChem CID 121401700) has the molecular formula C49H32N4O and a molecular weight of 692.82 g/mol. Its IUPAC name is 4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline.

Molecular Properties

Compound Name4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline
PubChem CID121401700
Molecular FormulaC49H32N4O
Molecular Weight692.82 g/mol
Exact Mass692.26
IUPAC Name4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline
SMILESCOc1cccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c4ccc5ccccc5c4n3)cc2)c1
InChIInChI=1S/C49H32N4O/c1-54-36-13-10-12-34(29-36)31-21-23-33(24-22-31)48-50-47-37-14-3-2-11-32(37)25-27-41(47)49(51-48)53-45-20-9-6-17-40(45)42-30-35(26-28-46(42)53)52-43-18-7-4-15-38(43)39-16-5-8-19-44(39)52/h2-30H,1H3
InChIKeyZKEVWGFLLGPBOA-UHFFFAOYSA-N
XLogP12.32
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3,6-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-[4-(4-tert-butylphenyl)phenyl]-2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline;4-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[4-(3-methoxyphenyl)phenyl]-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline
CID 160841712
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-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline
CID 121401985
2-[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline
CID 121402028
3-carbazol-9-yl-9-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]carbazole
CID 90211361
9-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]-3-phenylcarbazole
CID 148701272
4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]-2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
CID 121401982
2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline
CID 122497126
2-benzo[a]carbazol-11-yl-5-(2-naphthalen-2-ylquinazolin-4-yl)benzo[b]carbazole;2-benzo[a]carbazol-11-yl-5-[2-(4-phenylphenyl)quinazolin-4-yl]benzo[b]carbazole;2-benzo[a]carbazol-11-yl-5-(2-phenylquinazolin-4-yl)benzo[b]carbazole
CID 157060055
3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 162055470

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline?
The IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline (CID 121401700) is 4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline.
What is the SMILES notation for 4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline?
The canonical SMILES for 4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline is COc1cccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c4ccc5ccccc5c4n3)cc2)c1.
What is the InChIKey of 4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline?
The InChIKey is ZKEVWGFLLGPBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4O/c1-54-36-13-10-12-34(29-36)31-21-23-33(24-22-31)48-50-47-37-14-3-2-11-32(37)25-27-41(47)49(51-48)53-45-20-9-6-17-40(45)42-30-35(26-28-46(42)53)52-43-18-7-4-15-38(43)39-16-5-8-19-44(39)52/h2-30H,1H3.
What are the key properties of 4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline?
4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline has a molecular weight of 692.82 g/mol, XLogP of 12.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline is sourced from PubChem (CID 121401700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).