9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole

C60H44N4 — CID 70916078

IUPAC9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
SMILESC1=CC2c3ccccc3N(c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc(N4c5ccccc5C5CCC=CC54)c3)C2C=C1
InChIInChI=1S/C60H44N4/c1-9-25-53-45(17-1)46-18-2-10-26-54(46)61(53)41-33-39(34-42(37-41)62-55-27-11-3-19-47(55)48-20-4-12-28-56(48)62)40-35-43(63-57-29-13-5-21-49(57)50-22-6-14-30-58(50)63)38-44(36-40)64-59-31-15-7-23-51(59)52-24-8-16-32-60(52)64/h1-7,9-23,25-38,49,52,57,60H,8,24H2
InChIKeyYPAFIKDDNSMRHY-UHFFFAOYSA-N
MW821.04 g/mol
LogP15.23
Rot. Bonds5

About 9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole

9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole (PubChem CID 70916078) has the molecular formula C60H44N4 and a molecular weight of 821.04 g/mol. Its IUPAC name is 9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole.

Molecular Properties

Compound Name9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
PubChem CID70916078
Molecular FormulaC60H44N4
Molecular Weight821.04 g/mol
Exact Mass820.36
IUPAC Name9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
SMILESC1=CC2c3ccccc3N(c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc(N4c5ccccc5C5CCC=CC54)c3)C2C=C1
InChIInChI=1S/C60H44N4/c1-9-25-53-45(17-1)46-18-2-10-26-54(46)61(53)41-33-39(34-42(37-41)62-55-27-11-3-19-47(55)48-20-4-12-28-56(48)62)40-35-43(63-57-29-13-5-21-49(57)50-22-6-14-30-58(50)63)38-44(36-40)64-59-31-15-7-23-51(59)52-24-8-16-32-60(52)64/h1-7,9-23,25-38,49,52,57,60H,8,24H2
InChIKeyYPAFIKDDNSMRHY-UHFFFAOYSA-N
XLogP15.23
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 165401491
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 58037872
1-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-3-[3,5-di(carbazol-9-yl)phenyl]benzimidazol-2-one
CID 89129785
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole
CID 163545427
1-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-3-phenylbenzo[f]quinoline
CID 166796406
9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole
CID 70971569
3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline
CID 149445182
5,11-bis(3-carbazol-9-ylphenyl)-4a,12b-dihydroindolo[3,2-b]carbazole
CID 170205828
5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 167280974
9-[4-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-phenylphosphoryl]phenyl]carbazole
CID 139471437
10-(4a,9a-dihydrocarbazol-9-yl)-2-carbazol-9-yl-5,7-dihydroindolo[2,3-b]carbazole
CID 163728955

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole?
The IUPAC name of 9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole (CID 70916078) is 9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole.
What is the SMILES notation for 9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole?
The canonical SMILES for 9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole is C1=CC2c3ccccc3N(c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc(N4c5ccccc5C5CCC=CC54)c3)C2C=C1.
What is the InChIKey of 9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole?
The InChIKey is YPAFIKDDNSMRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N4/c1-9-25-53-45(17-1)46-18-2-10-26-54(46)61(53)41-33-39(34-42(37-41)62-55-27-11-3-19-47(55)48-20-4-12-28-56(48)62)40-35-43(63-57-29-13-5-21-49(57)50-22-6-14-30-58(50)63)38-44(36-40)64-59-31-15-7-23-51(59)52-24-8-16-32-60(52)64/h1-7,9-23,25-38,49,52,57,60H,8,24H2.
What are the key properties of 9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole?
9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole has a molecular weight of 821.04 g/mol, XLogP of 15.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole is sourced from PubChem (CID 70916078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).