2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile

C44H23N3S2 — CID 153462821

About 2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile

2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile (PubChem CID 153462821) has the molecular formula C44H23N3S2 and a molecular weight of 657.82 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile
• PubChem CID: 153462821
• Molecular Formula: C44H23N3S2
• Molecular Weight: 657.82 g/mol
• Exact Mass: 657.13
• IUPAC Name: 2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3sc4cc5sc6ccc(-c7cccc(C#N)c7-n7c8ccccc8c8ccccc87)cc6c5cc4c3c2)cc1
• InChI: InChI=1S/C44H23N3S2/c1-46-30-17-13-26(14-18-30)27-15-19-40-34(21-27)36-23-37-35-22-28(16-20-41(35)49-43(37)24-42(36)48-40)31-10-6-7-29(25-45)44(31)47-38-11-4-2-8-32(38)33-9-3-5-12-39(33)47/h2-24H
• InChIKey: KXDRGTQKKWUEGV-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 33.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.82
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile?

The IUPAC name of 2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile (CID 153462821) is 2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile.

What is the SMILES notation for 2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile?

The canonical SMILES for 2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3sc4cc5sc6ccc(-c7cccc(C#N)c7-n7c8ccccc8c8ccccc87)cc6c5cc4c3c2)cc1.

What is the InChIKey of 2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile?

The InChIKey is KXDRGTQKKWUEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3S2/c1-46-30-17-13-26(14-18-30)27-15-19-40-34(21-27)36-23-37-35-22-28(16-20-41(35)49-43(37)24-42(36)48-40)31-10-6-7-29(25-45)44(31)47-38-11-4-2-8-32(38)33-9-3-5-12-39(33)47/h2-24H.

What are the key properties of 2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile?

2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile has a molecular weight of 657.82 g/mol, XLogP of 13.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile is sourced from PubChem (CID 153462821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).