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

C44H23N3S2 — CID 167399484

About 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

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 (PubChem CID 167399484) has the molecular formula C44H23N3S2 and a molecular weight of 657.82 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167399484
• Molecular Formula: C44H23N3S2
• Molecular Weight: 657.82 g/mol
• Exact Mass: 657.13
• IUPAC Name: 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
• SMILES: [C-]#[N+]c1ccc(-c2ccc3sc4cc5c(cc4c3c2)sc2ccc(-c3c([N+]#[C-])cccc3-n3c4ccccc4c4ccccc43)cc25)cc1
• InChI: InChI=1S/C44H23N3S2/c1-45-29-18-14-26(15-19-29)27-16-20-40-32(22-27)34-24-43-35(25-42(34)48-40)33-23-28(17-21-41(33)49-43)44-36(46-2)10-7-13-39(44)47-37-11-5-3-8-30(37)31-9-4-6-12-38(31)47/h3-25H
• InChIKey: XPLZNQWDCXKBIH-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 13.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.82
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]c1ccc(-c2ccc3sc4cc5c(cc4c3c2)sc2ccc(-c3c([N+]#[C-])cccc3-n3c4ccccc4c4ccccc43)cc25)cc1.

What is the InChIKey of 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?

The InChIKey is XPLZNQWDCXKBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3S2/c1-45-29-18-14-26(15-19-29)27-16-20-40-32(22-27)34-24-43-35(25-42(34)48-40)33-23-28(17-21-41(33)49-43)44-36(46-2)10-7-13-39(44)47-37-11-5-3-8-30(37)31-9-4-6-12-38(31)47/h3-25H.

What are the key properties of 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?

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 has a molecular weight of 657.82 g/mol, XLogP of 13.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167399484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).