19-isocyano-14-phenanthren-9-yl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene

C35H19NS — CID 123735069

About 19-isocyano-14-phenanthren-9-yl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene

19-isocyano-14-phenanthren-9-yl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene (PubChem CID 123735069) has the molecular formula C35H19NS and a molecular weight of 485.61 g/mol. Its IUPAC name is 19-isocyano-14-phenanthren-9-yl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 19-isocyano-14-phenanthren-9-yl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
• PubChem CID: 123735069
• Molecular Formula: C35H19NS
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.12
• IUPAC Name: 19-isocyano-14-phenanthren-9-yl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
• SMILES: [C-]#[N+]c1ccc2cc(-c3cc4ccccc4c4ccccc34)c3ccc4c5ccccc5sc4c3c2c1
• InChI: InChI=1S/C35H19NS/c1-36-23-15-14-22-19-32(31-18-21-8-2-3-9-24(21)25-10-4-5-11-26(25)31)28-16-17-29-27-12-6-7-13-33(27)37-35(29)34(28)30(22)20-23/h2-20H
• InChIKey: HWGSVSMSITWLDZ-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 4.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 19-isocyano-14-phenanthren-9-yl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?

The IUPAC name of 19-isocyano-14-phenanthren-9-yl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene (CID 123735069) is 19-isocyano-14-phenanthren-9-yl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene.

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

The canonical SMILES for 19-isocyano-14-phenanthren-9-yl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene is [C-]#[N+]c1ccc2cc(-c3cc4ccccc4c4ccccc34)c3ccc4c5ccccc5sc4c3c2c1.

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

The InChIKey is HWGSVSMSITWLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19NS/c1-36-23-15-14-22-19-32(31-18-21-8-2-3-9-24(21)25-10-4-5-11-26(25)31)28-16-17-29-27-12-6-7-13-33(27)37-35(29)34(28)30(22)20-23/h2-20H.

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

19-isocyano-14-phenanthren-9-yl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene has a molecular weight of 485.61 g/mol, XLogP of 10.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-isocyano-14-phenanthren-9-yl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 123735069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).