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

C45H23N5S — CID 140822981

IUPAC9-[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
SMILES[C-]#[N+]c1cccc2c1sc1c([N+]#[C-])cc3c(c4ccccc4n3-c3cccc(-c4cccc(-n5c6ccccc6c6cc(C#N)ccc65)c4)c3)c12
InChIInChI=1S/C45H23N5S/c1-47-36-17-9-16-34-43-42-33-15-4-6-19-39(33)50(41(42)25-37(48-2)45(43)51-44(34)36)31-13-8-11-29(24-31)28-10-7-12-30(23-28)49-38-18-5-3-14-32(38)35-22-27(26-46)20-21-40(35)49/h3-25H
InChIKeyQYPDTHWHOSRIQO-UHFFFAOYSA-N
MW665.78 g/mol
LogP12.89
Rot. Bonds3

About 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

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 (PubChem CID 140822981) has the molecular formula C45H23N5S and a molecular weight of 665.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID140822981
Molecular FormulaC45H23N5S
Molecular Weight665.78 g/mol
Exact Mass665.17
IUPAC Name9-[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
SMILES[C-]#[N+]c1cccc2c1sc1c([N+]#[C-])cc3c(c4ccccc4n3-c3cccc(-c4cccc(-n5c6ccccc6c6cc(C#N)ccc65)c4)c3)c12
InChIInChI=1S/C45H23N5S/c1-47-36-17-9-16-34-43-42-33-15-4-6-19-39(33)50(41(42)25-37(48-2)45(43)51-44(34)36)31-13-8-11-29(24-31)28-10-7-12-30(23-28)49-38-18-5-3-14-32(38)35-22-27(26-46)20-21-40(35)49/h3-25H
InChIKeyQYPDTHWHOSRIQO-UHFFFAOYSA-N
XLogP12.89
TPSA42.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
CID 140823105
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
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
12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole
CID 140822996
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604444
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959
9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603678
9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822804
9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155604680
9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604221
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cccc2c1sc1c([N+]#[C-])cc3c(c4ccccc4n3-c3cccc(-c4cccc(-n5c6ccccc6c6cc(C#N)ccc65)c4)c3)c12.
What is the InChIKey of 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?
The InChIKey is QYPDTHWHOSRIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N5S/c1-47-36-17-9-16-34-43-42-33-15-4-6-19-39(33)50(41(42)25-37(48-2)45(43)51-44(34)36)31-13-8-11-29(24-31)28-10-7-12-30(23-28)49-38-18-5-3-14-32(38)35-22-27(26-46)20-21-40(35)49/h3-25H.
What are the key properties of 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?
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 has a molecular weight of 665.78 g/mol, XLogP of 12.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140822981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).