12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene

C38H30N4O — CID 172504692

About 12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene

12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene (PubChem CID 172504692) has the molecular formula C38H30N4O and a molecular weight of 558.69 g/mol. Its IUPAC name is 12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene.

Molecular Properties

• Compound Name: 12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
• PubChem CID: 172504692
• Molecular Formula: C38H30N4O
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.24
• IUPAC Name: 12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
• SMILES: CC1(C)c2cccc3c4ccc(Oc5ccc6c7ccccc7n(-c7ccccn7)c6c5)cc4c4ncc(n4c23)C1(C)C
• InChI: InChI=1S/C38H30N4O/c1-37(2)30-12-9-11-28-25-17-15-23(20-29(25)36-40-22-33(38(37,3)4)42(36)35(28)30)43-24-16-18-27-26-10-5-6-13-31(26)41(32(27)21-24)34-14-7-8-19-39-34/h5-22H,1-4H3
• InChIKey: OCHUMJYWEZKBMY-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 44.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	9.49
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 12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?

The IUPAC name of 12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene (CID 172504692) is 12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene.

What is the SMILES notation for 12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?

The canonical SMILES for 12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene is CC1(C)c2cccc3c4ccc(Oc5ccc6c7ccccc7n(-c7ccccn7)c6c5)cc4c4ncc(n4c23)C1(C)C.

What is the InChIKey of 12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?

The InChIKey is OCHUMJYWEZKBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4O/c1-37(2)30-12-9-11-28-25-17-15-23(20-29(25)36-40-22-33(38(37,3)4)42(36)35(28)30)43-24-16-18-27-26-10-5-6-13-31(26)41(32(27)21-24)34-14-7-8-19-39-34/h5-22H,1-4H3.

What are the key properties of 12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?

12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene has a molecular weight of 558.69 g/mol, XLogP of 9.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene is sourced from PubChem (CID 172504692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).