10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C38H20N6O — CID 140950185

About 10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 140950185) has the molecular formula C38H20N6O and a molecular weight of 576.62 g/mol. Its IUPAC name is 10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 140950185
• Molecular Formula: C38H20N6O
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.17
• IUPAC Name: 10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: [C-]#[N+]c1cc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3c3nc4ccccc4n3c2cc1[N+]#[C-]
• InChI: InChI=1S/C38H20N6O/c1-39-31-21-28-25-16-14-23(19-29(25)38-42-30-10-4-6-12-34(30)44(38)36(28)22-32(31)40-2)45-24-15-17-27-26-9-3-5-11-33(26)43(35(27)20-24)37-13-7-8-18-41-37/h3-22H
• InChIKey: GITRMXAZTCVDDI-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 53.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 140950185) is 10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is [C-]#[N+]c1cc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3c3nc4ccccc4n3c2cc1[N+]#[C-].

What is the InChIKey of 10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is GITRMXAZTCVDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N6O/c1-39-31-21-28-25-16-14-23(19-29(25)38-42-30-10-4-6-12-34(30)44(38)36(28)22-32(31)40-2)45-24-15-17-27-26-9-3-5-11-33(26)43(35(27)20-24)37-13-7-8-18-41-37/h3-22H.

What are the key properties of 10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 576.62 g/mol, XLogP of 10.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 140950185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).