3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile

C61H37N5 — CID 121401699

IUPAC3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6c(-c7cccc8c7c7ccccc7n8-c7ccccc7)cccc65)cc4)nc4c3ccc3ccccc34)c2)c1
InChIInChI=1S/C61H37N5/c62-38-39-14-10-16-42(36-39)43-17-11-18-44(37-43)59-52-35-32-40-15-4-5-21-47(40)60(52)64-61(63-59)41-30-33-46(34-31-41)66-54-27-9-7-23-51(54)58-49(25-13-29-56(58)66)48-24-12-28-55-57(48)50-22-6-8-26-53(50)65(55)45-19-2-1-3-20-45/h1-37H
InChIKeyQHKXROPANLPFRS-UHFFFAOYSA-N
MW840.00 g/mol
LogP15.52
Rot. Bonds6

About 3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile

3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile (PubChem CID 121401699) has the molecular formula C61H37N5 and a molecular weight of 840.00 g/mol. Its IUPAC name is 3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile
PubChem CID121401699
Molecular FormulaC61H37N5
Molecular Weight840.00 g/mol
Exact Mass839.30
IUPAC Name3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6c(-c7cccc8c7c7ccccc7n8-c7ccccc7)cccc65)cc4)nc4c3ccc3ccccc34)c2)c1
InChIInChI=1S/C61H37N5/c62-38-39-14-10-16-42(36-39)43-17-11-18-44(37-43)59-52-35-32-40-15-4-5-21-47(40)60(52)64-61(63-59)41-30-33-46(34-31-41)66-54-27-9-7-23-51(54)58-49(25-13-29-56(58)66)48-24-12-28-55-57(48)50-22-6-8-26-53(50)65(55)45-19-2-1-3-20-45/h1-37H
InChIKeyQHKXROPANLPFRS-UHFFFAOYSA-N
XLogP15.52
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.00
LogP ≤ 515.52
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

2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline
CID 121402041
3-[3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[f]quinazolin-1-yl]benzonitrile
CID 121404380
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
2-[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline
CID 121402028
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
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-5-(9-phenylcarbazol-4-yl)carbazole-3-carbonitrile
CID 174269927
6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile
CID 155369921
4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-phenylbenzo[h]quinazoline
CID 121401961
3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(3-isocyanophenyl)carbazol-2-yl]benzonitrile
CID 155628103
2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline
CID 122497126
2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline
CID 122628732
4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 155249601

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile (CID 121401699) is 3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6c(-c7cccc8c7c7ccccc7n8-c7ccccc7)cccc65)cc4)nc4c3ccc3ccccc34)c2)c1.
What is the InChIKey of 3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile?
The InChIKey is QHKXROPANLPFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5/c62-38-39-14-10-16-42(36-39)43-17-11-18-44(37-43)59-52-35-32-40-15-4-5-21-47(40)60(52)64-61(63-59)41-30-33-46(34-31-41)66-54-27-9-7-23-51(54)58-49(25-13-29-56(58)66)48-24-12-28-55-57(48)50-22-6-8-26-53(50)65(55)45-19-2-1-3-20-45/h1-37H.
What are the key properties of 3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile?
3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile has a molecular weight of 840.00 g/mol, XLogP of 15.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]benzo[h]quinazolin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 121401699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).