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

C38H19N3S2 — CID 153462816

IUPAC9-[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
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc([N+]#[C-])c1-c1ccc2sc3c(ccc4c5ccccc5sc43)c2c1
InChIInChI=1S/C38H19N3S2/c1-39-23-15-18-32-28(21-23)24-8-3-5-11-31(24)41(32)33-12-7-10-30(40-2)36(33)22-14-19-35-29(20-22)27-17-16-26-25-9-4-6-13-34(25)42-37(26)38(27)43-35/h3-21H
InChIKeyLNJMWXPUZNUMLZ-UHFFFAOYSA-N
MW581.73 g/mol
LogP12.29
Rot. Bonds2

About 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

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 (PubChem CID 153462816) has the molecular formula C38H19N3S2 and a molecular weight of 581.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID153462816
Molecular FormulaC38H19N3S2
Molecular Weight581.73 g/mol
Exact Mass581.10
IUPAC Name9-[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
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc([N+]#[C-])c1-c1ccc2sc3c(ccc4c5ccccc5sc43)c2c1
InChIInChI=1S/C38H19N3S2/c1-39-23-15-18-32-28(21-23)24-8-3-5-11-31(24)41(32)33-12-7-10-30(40-2)36(33)22-14-19-35-29(20-22)27-17-16-26-25-9-4-6-13-34(25)42-37(26)38(27)43-35/h3-21H
InChIKeyLNJMWXPUZNUMLZ-UHFFFAOYSA-N
XLogP12.29
TPSA13.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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

3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 167382188
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-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole
CID 153462869
9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 146725670
[2-isocyano-5-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-triphenylsilane
CID 153318722
9-(8-dibenzothiophen-3-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 147466855
3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole
CID 123287178
2-carbazol-9-yl-3-(16-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl)benzonitrile;9-[3-isocyano-2-(16-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl)phenyl]carbazole;9-[4-isocyano-2-(16-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl)phenyl]carbazole;9-[5-isocyano-2-(16-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl)phenyl]carbazole
CID 158854240
3-(6-carbazol-9-yl-8-phenyldibenzothiophen-2-yl)-9-dibenzothiophen-4-ylcarbazole
CID 58059112
2-carbazol-9-yl-3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;3-carbazol-9-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-4-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole
CID 161315918
9-[2-(4-carbazol-9-ylphenyl)-3-(2-isocyanophenyl)phenyl]-3-isocyanocarbazole
CID 140822602
9-(8-dibenzothiophen-4-yl-6-isocyanodibenzothiophen-4-yl)carbazole
CID 160573868

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc([N+]#[C-])c1-c1ccc2sc3c(ccc4c5ccccc5sc43)c2c1.
What is the InChIKey of 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?
The InChIKey is LNJMWXPUZNUMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N3S2/c1-39-23-15-18-32-28(21-23)24-8-3-5-11-31(24)41(32)33-12-7-10-30(40-2)36(33)22-14-19-35-29(20-22)27-17-16-26-25-9-4-6-13-34(25)42-37(26)38(27)43-35/h3-21H.
What are the key properties of 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?
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 has a molecular weight of 581.73 g/mol, XLogP of 12.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153462816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).