3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole

C87H56N2 — CID 59236548

About 3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole

3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole (PubChem CID 59236548) has the molecular formula C87H56N2 and a molecular weight of 1129.42 g/mol. Its IUPAC name is 3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole.

Molecular Properties

• Compound Name: 3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole
• PubChem CID: 59236548
• Molecular Formula: C87H56N2
• Molecular Weight: 1129.42 g/mol
• Exact Mass: 1128.44
• IUPAC Name: 3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole
• SMILES: CC1(C)c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5ccccc5c5ccccc45)c4ccccc34)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5ccccc5c5ccccc45)c4ccccc34)cc21
• InChI: InChI=1S/C87H56N2/c1-87(2)79-49-57(63-43-41-61(65-23-7-9-25-67(63)65)55-37-45-83-77(47-55)75-31-15-17-33-81(75)88(83)85-51-53-19-3-5-21-59(53)69-27-11-13-29-73(69)85)35-39-71(79)72-40-36-58(50-80(72)87)64-44-42-62(66-24-8-10-26-68(64)66)56-38-46-84-78(48-56)76-32-16-18-34-82(76)89(84)86-52-54-20-4-6-22-60(54)70-28-12-14-30-74(70)86/h3-52H,1-2H3
• InChIKey: QXGXPPRLVDCOOG-UHFFFAOYSA-N
• XLogP: 23.77
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.42
LogP ≤ 5	23.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole?

The IUPAC name of 3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole (CID 59236548) is 3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole.

What is the SMILES notation for 3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole?

The canonical SMILES for 3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole is CC1(C)c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5ccccc5c5ccccc45)c4ccccc34)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5ccccc5c5ccccc45)c4ccccc34)cc21.

What is the InChIKey of 3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole?

The InChIKey is QXGXPPRLVDCOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H56N2/c1-87(2)79-49-57(63-43-41-61(65-23-7-9-25-67(63)65)55-37-45-83-77(47-55)75-31-15-17-33-81(75)88(83)85-51-53-19-3-5-21-59(53)69-27-11-13-29-73(69)85)35-39-71(79)72-40-36-58(50-80(72)87)64-44-42-62(66-24-8-10-26-68(64)66)56-38-46-84-78(48-56)76-32-16-18-34-82(76)89(84)86-52-54-20-4-6-22-60(54)70-28-12-14-30-74(70)86/h3-52H,1-2H3.

What are the key properties of 3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole?

3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole has a molecular weight of 1129.42 g/mol, XLogP of 23.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[9,9-dimethyl-7-[4-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenanthren-9-ylcarbazole is sourced from PubChem (CID 59236548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).