18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

C50H29N3S — CID 140784193

About 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (PubChem CID 140784193) has the molecular formula C50H29N3S and a molecular weight of 703.87 g/mol. Its IUPAC name is 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
• PubChem CID: 140784193
• Molecular Formula: C50H29N3S
• Molecular Weight: 703.87 g/mol
• Exact Mass: 703.21
• IUPAC Name: 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c7ccccc7sc6c45)cc3)ccc1n2-c1ccccc1
• InChI: InChI=1S/C50H29N3S/c1-51-36-22-27-46-43(30-36)42-28-34(21-26-45(42)53(46)37-12-6-3-7-13-37)31-16-18-32(19-17-31)35-20-23-40-44(29-35)52-49(33-10-4-2-5-11-33)41-25-24-39-38-14-8-9-15-47(38)54-50(39)48(40)41/h2-30H
• InChIKey: JKFVLTKUTWWOKF-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 22.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.87
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

The IUPAC name of 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (CID 140784193) is 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

What is the SMILES notation for 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

The canonical SMILES for 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c7ccccc7sc6c45)cc3)ccc1n2-c1ccccc1.

What is the InChIKey of 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

The InChIKey is JKFVLTKUTWWOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3S/c1-51-36-22-27-46-43(30-36)42-28-34(21-26-45(42)53(46)37-12-6-3-7-13-37)31-16-18-32(19-17-31)35-20-23-40-44(29-35)52-49(33-10-4-2-5-11-33)41-25-24-39-38-14-8-9-15-47(38)54-50(39)48(40)41/h2-30H.

What are the key properties of 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 703.87 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 140784193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).