9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole

C44H27N3 — CID 145299212

About 9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole

9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole (PubChem CID 145299212) has the molecular formula C44H27N3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole.

Molecular Properties

• Compound Name: 9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole
• PubChem CID: 145299212
• Molecular Formula: C44H27N3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.22
• IUPAC Name: 9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole
• SMILES: c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)nc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)n2)cc1
• InChI: InChI=1S/C44H27N3/c1-2-14-28(15-3-1)39-27-42(47-40-24-12-10-20-33(40)34-21-11-13-25-41(34)47)46-44(45-39)38-26-37-31-18-5-4-16-29(31)30-17-6-8-22-35(30)43(37)36-23-9-7-19-32(36)38/h1-27H
• InChIKey: NBQFKFQJVCEHQK-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole?

The IUPAC name of 9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole (CID 145299212) is 9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole.

What is the SMILES notation for 9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole?

The canonical SMILES for 9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole is c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)nc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)n2)cc1.

What is the InChIKey of 9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole?

The InChIKey is NBQFKFQJVCEHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3/c1-2-14-28(15-3-1)39-27-42(47-40-24-12-10-20-33(40)34-21-11-13-25-41(34)47)46-44(45-39)38-26-37-31-18-5-4-16-29(31)30-17-6-8-22-35(30)43(37)36-23-9-7-19-32(36)38/h1-27H.

What are the key properties of 9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole?

9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole has a molecular weight of 597.72 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole is sourced from PubChem (CID 145299212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).