12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole

C44H24N4S — CID 140822996

IUPAC12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole
SMILES[C-]#[N+]c1cccc2c1sc1c([N+]#[C-])cc3c4ccccc4n(-c4cccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4)c3c12
InChIInChI=1S/C44H24N4S/c1-45-36-20-11-19-34-41-42-35(26-37(46-2)44(41)49-43(34)36)33-18-5-8-23-40(33)48(42)30-15-10-13-28(25-30)27-12-9-14-29(24-27)47-38-21-6-3-16-31(38)32-17-4-7-22-39(32)47/h3-26H
InChIKeyRORGBCRMGNZSIZ-UHFFFAOYSA-N
MW640.77 g/mol
LogP13.02
Rot. Bonds3

About 12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole

12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole (PubChem CID 140822996) has the molecular formula C44H24N4S and a molecular weight of 640.77 g/mol. Its IUPAC name is 12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole
PubChem CID140822996
Molecular FormulaC44H24N4S
Molecular Weight640.77 g/mol
Exact Mass640.17
IUPAC Name12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole
SMILES[C-]#[N+]c1cccc2c1sc1c([N+]#[C-])cc3c4ccccc4n(-c4cccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4)c3c12
InChIInChI=1S/C44H24N4S/c1-45-36-20-11-19-34-41-42-35(26-37(46-2)44(41)49-43(34)36)33-18-5-8-23-40(33)48(42)30-15-10-13-28(25-30)27-12-9-14-29(24-27)47-38-21-6-3-16-31(38)32-17-4-7-22-39(32)47/h3-26H
InChIKeyRORGBCRMGNZSIZ-UHFFFAOYSA-N
XLogP13.02
TPSA18.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 140822680
14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 140823013
9-[3-[3-(7,11-diisocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822981
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole
CID 23386664
1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 140877419
9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
CID 140823105
9-[3-[4-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041263
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 140794053
9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
CID 134184292
5-(3-phenylphenyl)-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 164847593
5,12-bis[3-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598848

Frequently Asked Questions

What is the IUPAC name of 12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole (CID 140822996) is 12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole is [C-]#[N+]c1cccc2c1sc1c([N+]#[C-])cc3c4ccccc4n(-c4cccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4)c3c12.
What is the InChIKey of 12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is RORGBCRMGNZSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4S/c1-45-36-20-11-19-34-41-42-35(26-37(46-2)44(41)49-43(34)36)33-18-5-8-23-40(33)48(42)30-15-10-13-28(25-30)27-12-9-14-29(24-27)47-38-21-6-3-16-31(38)32-17-4-7-22-39(32)47/h3-26H.
What are the key properties of 12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole?
12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 640.77 g/mol, XLogP of 13.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 140822996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).