7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole

C63H45N — CID 144640484

About 7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole

7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole (PubChem CID 144640484) has the molecular formula C63H45N and a molecular weight of 816.06 g/mol. Its IUPAC name is 7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole.

Molecular Properties

• Compound Name: 7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole
• PubChem CID: 144640484
• Molecular Formula: C63H45N
• Molecular Weight: 816.06 g/mol
• Exact Mass: 815.36
• IUPAC Name: 7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole
• SMILES: C1=CCCC(C2c3ccccc3-c3cc(-c4cccc(-c5ccc6c(c5)N(c5ccc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)cc5)C5C=CC=CC65)c4)ccc32)=C1
• InChI: InChI=1S/C63H45N/c1-3-16-41(17-4-1)61-52-24-8-7-22-49(52)58-39-46(33-37-57(58)61)44-20-15-21-45(38-44)47-32-36-51-50-23-13-14-29-59(50)64(60(51)40-47)48-34-30-43(31-35-48)63-55-27-11-9-25-53(55)62(42-18-5-2-6-19-42)54-26-10-12-28-56(54)63/h1-3,5-16,18-40,50,59,61H,4,17H2
• InChIKey: JQKUYFQLBHZZRU-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.06
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole?

The IUPAC name of 7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole (CID 144640484) is 7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole.

What is the SMILES notation for 7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole?

The canonical SMILES for 7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole is C1=CCCC(C2c3ccccc3-c3cc(-c4cccc(-c5ccc6c(c5)N(c5ccc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)cc5)C5C=CC=CC65)c4)ccc32)=C1.

What is the InChIKey of 7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole?

The InChIKey is JQKUYFQLBHZZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45N/c1-3-16-41(17-4-1)61-52-24-8-7-22-49(52)58-39-46(33-37-57(58)61)44-20-15-21-45(38-44)47-32-36-51-50-23-13-14-29-59(50)64(60(51)40-47)48-34-30-43(31-35-48)63-55-27-11-9-25-53(55)62(42-18-5-2-6-19-42)54-26-10-12-28-56(54)63/h1-3,5-16,18-40,50,59,61H,4,17H2.

What are the key properties of 7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole?

7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole has a molecular weight of 816.06 g/mol, XLogP of 16.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole is sourced from PubChem (CID 144640484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).