14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene

C40H30N4 — CID 70808355

About 14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene

14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene (PubChem CID 70808355) has the molecular formula C40H30N4 and a molecular weight of 566.71 g/mol. Its IUPAC name is 14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene.

Molecular Properties

• Compound Name: 14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
• PubChem CID: 70808355
• Molecular Formula: C40H30N4
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.25
• IUPAC Name: 14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
• SMILES: C1=CCCC(n2c3ccccc3c3cc(-c4nccc(N5c6ccccc6-c6ccccc6C6C=CC=CC65)n4)ccc32)=C1
• InChI: InChI=1S/C40H30N4/c1-2-12-28(13-3-1)43-35-19-9-8-18-33(35)34-26-27(22-23-38(34)43)40-41-25-24-39(42-40)44-36-20-10-6-16-31(36)29-14-4-5-15-30(29)32-17-7-11-21-37(32)44/h1-2,4-12,14-26,31,36H,3,13H2
• InChIKey: IULOZJRBGGJQFJ-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene?

The IUPAC name of 14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene (CID 70808355) is 14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene.

What is the SMILES notation for 14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene?

The canonical SMILES for 14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene is C1=CCCC(n2c3ccccc3c3cc(-c4nccc(N5c6ccccc6-c6ccccc6C6C=CC=CC65)n4)ccc32)=C1.

What is the InChIKey of 14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene?

The InChIKey is IULOZJRBGGJQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4/c1-2-12-28(13-3-1)43-35-19-9-8-18-33(35)34-26-27(22-23-38(34)43)40-41-25-24-39(42-40)44-36-20-10-6-16-31(36)29-14-4-5-15-30(29)32-17-7-11-21-37(32)44/h1-2,4-12,14-26,31,36H,3,13H2.

What are the key properties of 14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene?

14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene has a molecular weight of 566.71 g/mol, XLogP of 9.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene is sourced from PubChem (CID 70808355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).