9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile

C44H24N4S — CID 140822705

IUPAC9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccccc1-c1ccccc1-n1c2ccccc2c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C44H24N4S/c1-46-28-19-21-41-34(23-28)33-22-27(26-45)18-20-40(33)47(41)37-14-6-2-10-29(37)30-11-3-7-15-38(30)48-39-16-8-4-12-31(39)35-25-44-36(24-42(35)48)32-13-5-9-17-43(32)49-44/h2-25H
InChIKeyISQOSQUKPNMLPZ-UHFFFAOYSA-N
MW640.77 g/mol
LogP12.34
Rot. Bonds3

About 9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile

9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 140822705) has the molecular formula C44H24N4S and a molecular weight of 640.77 g/mol. Its IUPAC name is 9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
PubChem CID140822705
Molecular FormulaC44H24N4S
Molecular Weight640.77 g/mol
Exact Mass640.17
IUPAC Name9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccccc1-c1ccccc1-n1c2ccccc2c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C44H24N4S/c1-46-28-19-21-41-34(23-28)33-22-27(26-45)18-20-40(33)47(41)37-14-6-2-10-29(37)30-11-3-7-15-38(30)48-39-16-8-4-12-31(39)35-25-44-36(24-42(35)48)32-13-5-9-17-43(32)49-44/h2-25H
InChIKeyISQOSQUKPNMLPZ-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-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[2-[2-(18-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822859
9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 140823139
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823103
9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 140822672
9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 161466628
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3,6-diisocyanocarbazole
CID 159275273
9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile
CID 140760338
3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile
CID 169287193
7-[2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126652548
4-[2-(2-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile
CID 140760365

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?
The IUPAC name of 9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile (CID 140822705) is 9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccccc1-c1ccccc1-n1c2ccccc2c2cc3sc4ccccc4c3cc21.
What is the InChIKey of 9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?
The InChIKey is ISQOSQUKPNMLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4S/c1-46-28-19-21-41-34(23-28)33-22-27(26-45)18-20-40(33)47(41)37-14-6-2-10-29(37)30-11-3-7-15-38(30)48-39-16-8-4-12-31(39)35-25-44-36(24-42(35)48)32-13-5-9-17-43(32)49-44/h2-25H.
What are the key properties of 9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?
9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-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-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 140822705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).