2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline

C50H31N3 — CID 122497102

IUPAC2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6cc(-c7cccc8ccccc78)ccc6c5)ccc43)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C50H31N3/c1-2-13-34(14-3-1)48-44-27-25-33-12-5-7-17-42(33)49(44)52-50(51-48)53-46-20-9-8-18-43(46)45-31-38(26-28-47(45)53)36-21-22-37-30-39(24-23-35(37)29-36)41-19-10-15-32-11-4-6-16-40(32)41/h1-31H
InChIKeyVPIPMUUWHYMGQR-UHFFFAOYSA-N
MW673.82 g/mol
LogP13.19
Rot. Bonds4

About 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline

2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline (PubChem CID 122497102) has the molecular formula C50H31N3 and a molecular weight of 673.82 g/mol. Its IUPAC name is 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline.

Molecular Properties

Compound Name2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline
PubChem CID122497102
Molecular FormulaC50H31N3
Molecular Weight673.82 g/mol
Exact Mass673.25
IUPAC Name2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6cc(-c7cccc8ccccc78)ccc6c5)ccc43)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C50H31N3/c1-2-13-34(14-3-1)48-44-27-25-33-12-5-7-17-42(33)49(44)52-50(51-48)53-46-20-9-8-18-43(46)45-31-38(26-28-47(45)53)36-21-22-37-30-39(24-23-35(37)29-36)41-19-10-15-32-11-4-6-16-40(32)41/h1-31H
InChIKeyVPIPMUUWHYMGQR-UHFFFAOYSA-N
XLogP13.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-naphthalen-2-ylcarbazol-9-yl)-4-phenylbenzo[h]quinazoline
CID 122497106
2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazoline
CID 130355727
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
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
2-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazoline
CID 121402019
4-phenyl-2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinazoline
CID 121402040
5-[9-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 145243189
7-phenyl-10-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]benzo[c]carbazole
CID 155153254
5-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)benzo[b]carbazole
CID 166889749
4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline
CID 134189759
2-(3-carbazol-9-ylcarbazol-9-yl)-4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]benzo[h]quinazoline
CID 121401988
2-benzo[c]carbazol-7-yl-5-(4-phenylbenzo[h]quinazolin-2-yl)benzo[b]carbazole
CID 146375723

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline?
The IUPAC name of 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline (CID 122497102) is 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline.
What is the SMILES notation for 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline?
The canonical SMILES for 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline is c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6cc(-c7cccc8ccccc78)ccc6c5)ccc43)nc3c2ccc2ccccc23)cc1.
What is the InChIKey of 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline?
The InChIKey is VPIPMUUWHYMGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3/c1-2-13-34(14-3-1)48-44-27-25-33-12-5-7-17-42(33)49(44)52-50(51-48)53-46-20-9-8-18-43(46)45-31-38(26-28-47(45)53)36-21-22-37-30-39(24-23-35(37)29-36)41-19-10-15-32-11-4-6-16-40(32)41/h1-31H.
What are the key properties of 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline?
2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline has a molecular weight of 673.82 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline is sourced from PubChem (CID 122497102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).