7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole

C50H34N4 — CID 139342086

About 7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole

7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole (PubChem CID 139342086) has the molecular formula C50H34N4 and a molecular weight of 690.85 g/mol. Its IUPAC name is 7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole
• PubChem CID: 139342086
• Molecular Formula: C50H34N4
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.28
• IUPAC Name: 7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cc7ccccc7c7ccccc67)n5)cc4)c3cc21
• InChI: InChI=1S/C50H34N4/c1-50(2)43-22-12-10-20-38(43)40-29-41-39-21-11-13-23-45(39)54(46(41)30-44(40)50)34-26-24-32(25-27-34)48-51-47(31-14-4-3-5-15-31)52-49(53-48)42-28-33-16-6-7-17-35(33)36-18-8-9-19-37(36)42/h3-30H,1-2H3
• InChIKey: QSWKIAJFLQBDNF-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole?

The IUPAC name of 7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole (CID 139342086) is 7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole.

What is the SMILES notation for 7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole?

The canonical SMILES for 7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cc7ccccc7c7ccccc67)n5)cc4)c3cc21.

What is the InChIKey of 7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole?

The InChIKey is QSWKIAJFLQBDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4/c1-50(2)43-22-12-10-20-38(43)40-29-41-39-21-11-13-23-45(39)54(46(41)30-44(40)50)34-26-24-32(25-27-34)48-51-47(31-14-4-3-5-15-31)52-49(53-48)42-28-33-16-6-7-17-35(33)36-18-8-9-19-37(36)42/h3-30H,1-2H3.

What are the key properties of 7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole?

7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole has a molecular weight of 690.85 g/mol, XLogP of 12.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole is sourced from PubChem (CID 139342086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).