4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

C45H28N2 — CID 130325714

IUPAC4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-c3ncc4c5c(cccc35)-c3ccccc3-4)c2)cc1
InChIInChI=1S/C45H28N2/c1-3-11-29(12-4-1)31-21-23-42-39(26-31)40-27-32(30-13-5-2-6-14-30)22-24-43(40)47(42)34-16-9-15-33(25-34)45-38-20-10-19-37-35-17-7-8-18-36(35)41(28-46-45)44(37)38/h1-28H
InChIKeyHQLCRWBQIQYCOH-UHFFFAOYSA-N
MW596.73 g/mol
LogP11.98
Rot. Bonds4

About 4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (PubChem CID 130325714) has the molecular formula C45H28N2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.

Molecular Properties

Compound Name4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
PubChem CID130325714
Molecular FormulaC45H28N2
Molecular Weight596.73 g/mol
Exact Mass596.23
IUPAC Name4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-c3ncc4c5c(cccc35)-c3ccccc3-4)c2)cc1
InChIInChI=1S/C45H28N2/c1-3-11-29(12-4-1)31-21-23-42-39(26-31)40-27-32(30-13-5-2-6-14-30)22-24-43(40)47(42)34-16-9-15-33(25-34)45-38-20-10-19-37-35-17-7-8-18-36(35)41(28-46-45)44(37)38/h1-28H
InChIKeyHQLCRWBQIQYCOH-UHFFFAOYSA-N
XLogP11.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene with MolForge

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Related Compounds

4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325696
4-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325724
4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325890
4-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325705
4-[3-[3-(9,9-diphenylfluoren-2-yl)carbazol-9-yl]phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325704
4-[3-(3-naphtho[2,1-b][1]benzofuran-10-ylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325707
4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 130326171
4-[6-(9,9-diphenylfluoren-2-yl)-9-phenylcarbazol-3-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325889
9-(3-phenylphenyl)-3-[2-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]carbazole
CID 165386007
4-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-3,11-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 130326137
3-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole;3-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-9-(3-phenylphenyl)carbazole;3-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-9-(3-phenylphenyl)carbazole
CID 158212129
9-[9-[3-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)phenyl]carbazol-3-yl]-5-phenyl-3-[3-[4-[3-(5-phenylbenzo[b]carbazol-9-yl)carbazol-9-yl]phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-12-yl]benzo[b]carbazole
CID 130330919

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
The IUPAC name of 4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (CID 130325714) is 4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.
What is the SMILES notation for 4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
The canonical SMILES for 4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-c3ncc4c5c(cccc35)-c3ccccc3-4)c2)cc1.
What is the InChIKey of 4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
The InChIKey is HQLCRWBQIQYCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2/c1-3-11-29(12-4-1)31-21-23-42-39(26-31)40-27-32(30-13-5-2-6-14-30)22-24-43(40)47(42)34-16-9-15-33(25-34)45-38-20-10-19-37-35-17-7-8-18-36(35)41(28-46-45)44(37)38/h1-28H.
What are the key properties of 4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene has a molecular weight of 596.73 g/mol, XLogP of 11.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is sourced from PubChem (CID 130325714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).