2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile

C64H34N4S2 — CID 153462253

IUPAC2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccc(-c3ccc4sc5ccccc5c4c3)cc2c2c3ccccc3ccc21
InChIInChI=1S/C64H34N4S2/c1-66-52-35-57(67-53-24-20-39(32-50(53)63-44-12-4-2-10-37(44)18-26-55(63)67)41-22-28-61-48(30-41)46-14-6-8-16-59(46)69-61)43(36-65)34-58(52)68-54-25-21-40(33-51(54)64-45-13-5-3-11-38(45)19-27-56(64)68)42-23-29-62-49(31-42)47-15-7-9-17-60(47)70-62/h2-35H
InChIKeyNFDJGYXZYXKOBY-UHFFFAOYSA-N
MW923.14 g/mol
LogP18.68
Rot. Bonds4

About 2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile

2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile (PubChem CID 153462253) has the molecular formula C64H34N4S2 and a molecular weight of 923.14 g/mol. Its IUPAC name is 2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile.

Molecular Properties

Compound Name2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile
PubChem CID153462253
Molecular FormulaC64H34N4S2
Molecular Weight923.14 g/mol
Exact Mass922.22
IUPAC Name2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccc(-c3ccc4sc5ccccc5c4c3)cc2c2c3ccccc3ccc21
InChIInChI=1S/C64H34N4S2/c1-66-52-35-57(67-53-24-20-39(32-50(53)63-44-12-4-2-10-37(44)18-26-55(63)67)41-22-28-61-48(30-41)46-14-6-8-16-59(46)69-61)43(36-65)34-58(52)68-54-25-21-40(33-51(54)64-45-13-5-3-11-38(45)19-27-56(64)68)42-23-29-62-49(31-42)47-15-7-9-17-60(47)70-62/h2-35H
InChIKeyNFDJGYXZYXKOBY-UHFFFAOYSA-N
XLogP18.68
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.14
LogP ≤ 518.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile 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

5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 153462620
5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 153462263
2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462188
5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 158697678
4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile
CID 153461940
5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile
CID 153462349
2-(7-dibenzothiophen-2-ylbenzo[c]carbazol-10-yl)-3-isocyanobenzonitrile
CID 155645624
5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile
CID 159669911
4-isocyano-2,5-bis(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 153461967
2,5-bis(8-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;2,5-bis(11-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;4-isocyano-2,5-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 157163741
4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 153462299
2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile
CID 153462249

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile?
The IUPAC name of 2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile (CID 153462253) is 2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile.
What is the SMILES notation for 2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile?
The canonical SMILES for 2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccc(-c3ccc4sc5ccccc5c4c3)cc2c2c3ccccc3ccc21.
What is the InChIKey of 2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile?
The InChIKey is NFDJGYXZYXKOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H34N4S2/c1-66-52-35-57(67-53-24-20-39(32-50(53)63-44-12-4-2-10-37(44)18-26-55(63)67)41-22-28-61-48(30-41)46-14-6-8-16-59(46)69-61)43(36-65)34-58(52)68-54-25-21-40(33-51(54)64-45-13-5-3-11-38(45)19-27-56(64)68)42-23-29-62-49(31-42)47-15-7-9-17-60(47)70-62/h2-35H.
What are the key properties of 2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile?
2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile has a molecular weight of 923.14 g/mol, XLogP of 18.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153462253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).