3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole

C44H24N4S — CID 167382188

IUPAC3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc([N+]#[C-])c1-c1ccc2c(c1)c1ccc3c4ccccc4sc3c1n2-c1ccccc1
InChIInChI=1S/C44H24N4S/c1-45-28-20-24-39-35(26-28)30-13-6-8-16-37(30)48(39)40-17-10-15-36(46-2)42(40)27-19-23-38-34(25-27)32-21-22-33-31-14-7-9-18-41(31)49-44(33)43(32)47(38)29-11-4-3-5-12-29/h3-26H
InChIKeyDBRTVLPORNBMQD-UHFFFAOYSA-N
MW640.77 g/mol
LogP13.02
Rot. Bonds3

About 3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole

3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 167382188) has the molecular formula C44H24N4S and a molecular weight of 640.77 g/mol. Its IUPAC name is 3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
PubChem CID167382188
Molecular FormulaC44H24N4S
Molecular Weight640.77 g/mol
Exact Mass640.17
IUPAC Name3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc([N+]#[C-])c1-c1ccc2c(c1)c1ccc3c4ccccc4sc3c1n2-c1ccccc1
InChIInChI=1S/C44H24N4S/c1-45-28-20-24-39-35(26-28)30-13-6-8-16-37(30)48(39)40-17-10-15-36(46-2)42(40)27-19-23-38-34(25-27)32-21-22-33-31-14-7-9-18-41(31)49-44(33)43(32)47(38)29-11-4-3-5-12-29/h3-26H
InChIKeyDBRTVLPORNBMQD-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'}

Analyze 3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[2-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)-3-isocyanophenyl]-3-isocyanocarbazole
CID 153462816
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
9-[3-isocyano-2-[16-(4-isocyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]phenyl]carbazole
CID 167399484
9-(2-carbazol-9-yl-6-isocyanophenyl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 153462890
3-(9-dibenzothiophen-4-ylcarbazol-2-yl)-9-phenylcarbazole
CID 70658946
3-isocyano-9-(2-isocyanophenyl)-6-[9-(4-isocyanophenyl)carbazol-1-yl]carbazole
CID 140759921
9-[2-(4-carbazol-9-ylphenyl)-3-(2-isocyanophenyl)phenyl]-3-isocyanocarbazole
CID 140822602
9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336267
7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 171591706
[2-isocyano-5-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-triphenylsilane
CID 153318722
3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 121287072
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017

Frequently Asked Questions

What is the IUPAC name of 3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 167382188) is 3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc([N+]#[C-])c1-c1ccc2c(c1)c1ccc3c4ccccc4sc3c1n2-c1ccccc1.
What is the InChIKey of 3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is DBRTVLPORNBMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4S/c1-45-28-20-24-39-35(26-28)30-13-6-8-16-37(30)48(39)40-17-10-15-36(46-2)42(40)27-19-23-38-34(25-27)32-21-22-33-31-14-7-9-18-41(31)49-44(33)43(32)47(38)29-11-4-3-5-12-29/h3-26H.
What are the key properties of 3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-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 3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 167382188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).