9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile

C44H24N4S — CID 140822804

IUPAC9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2sc3c(ccc4c3c3ccccc3n4-c3cccc(-c4cccc(-n5c6ccccc6c6cc(C#N)ccc65)c4)c3)c2c1
InChIInChI=1S/C44H24N4S/c1-46-30-17-21-42-37(25-30)34-18-20-41-43(44(34)49-42)35-13-3-5-15-39(35)48(41)32-11-7-9-29(24-32)28-8-6-10-31(23-28)47-38-14-4-2-12-33(38)36-22-27(26-45)16-19-40(36)47/h2-25H
InChIKeyPZQZKSXEDUINLH-UHFFFAOYSA-N
MW640.77 g/mol
LogP12.34
Rot. Bonds3

About 9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 140822804) has the molecular formula C44H24N4S and a molecular weight of 640.77 g/mol. Its IUPAC name is 9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID140822804
Molecular FormulaC44H24N4S
Molecular Weight640.77 g/mol
Exact Mass640.17
IUPAC Name9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2sc3c(ccc4c3c3ccccc3n4-c3cccc(-c4cccc(-n5c6ccccc6c6cc(C#N)ccc65)c4)c3)c2c1
InChIInChI=1S/C44H24N4S/c1-46-30-17-21-42-37(25-30)34-18-20-41-43(44(34)49-42)35-13-3-5-15-39(35)48(41)32-11-7-9-29(24-32)28-8-6-10-31(23-28)47-38-14-4-2-12-33(38)36-22-27(26-45)16-19-40(36)47/h2-25H
InChIKeyPZQZKSXEDUINLH-UHFFFAOYSA-N
XLogP12.34
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 161466628
9-[3-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822760
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
CID 140823105
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 140823139
3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 140760373
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
9-[3-[3-(20-thia-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139575307
3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 158377792
3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140852986

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 140822804) is 9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2sc3c(ccc4c3c3ccccc3n4-c3cccc(-c4cccc(-n5c6ccccc6c6cc(C#N)ccc65)c4)c3)c2c1.
What is the InChIKey of 9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is PZQZKSXEDUINLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4S/c1-46-30-17-21-42-37(25-30)34-18-20-41-43(44(34)49-42)35-13-3-5-15-39(35)48(41)32-11-7-9-29(24-32)28-8-6-10-31(23-28)47-38-14-4-2-12-33(38)36-22-27(26-45)16-19-40(36)47/h2-25H.
What are the key properties of 9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 640.77 g/mol, XLogP of 12.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 140822804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).