11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene

C44H30N4O — CID 154611418

About 11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene

11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene (PubChem CID 154611418) has the molecular formula C44H30N4O and a molecular weight of 630.75 g/mol. Its IUPAC name is 11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene
• PubChem CID: 154611418
• Molecular Formula: C44H30N4O
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.24
• IUPAC Name: 11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene
• SMILES: Cc1cccc(C)c1-c1ccc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3c3nc4ccccc4n3c2c1
• InChI: InChI=1S/C44H30N4O/c1-27-10-9-11-28(2)43(27)29-17-20-34-32-21-18-30(25-36(32)44-46-37-13-4-6-15-39(37)48(44)40(34)24-29)49-31-19-22-35-33-12-3-5-14-38(33)47(41(35)26-31)42-16-7-8-23-45-42/h3-26H,1-2H3
• InChIKey: OJYWAZFKRZBAAX-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 44.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene?

The IUPAC name of 11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene (CID 154611418) is 11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene.

What is the SMILES notation for 11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene?

The canonical SMILES for 11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene is Cc1cccc(C)c1-c1ccc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3c3nc4ccccc4n3c2c1.

What is the InChIKey of 11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene?

The InChIKey is OJYWAZFKRZBAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O/c1-27-10-9-11-28(2)43(27)29-17-20-34-32-21-18-30(25-36(32)44-46-37-13-4-6-15-39(37)48(44)40(34)24-29)49-31-19-22-35-33-12-3-5-14-38(33)47(41(35)26-31)42-16-7-8-23-45-42/h3-26H,1-2H3.

What are the key properties of 11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene?

11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene has a molecular weight of 630.75 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,6-dimethylphenyl)-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(13),9,11,15,17,19-decaene is sourced from PubChem (CID 154611418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).