9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene

C62H46 — CID 143984222

About 9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene

9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene (PubChem CID 143984222) has the molecular formula C62H46 and a molecular weight of 791.05 g/mol. Its IUPAC name is 9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene.

Molecular Properties

• Compound Name: 9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene
• PubChem CID: 143984222
• Molecular Formula: C62H46
• Molecular Weight: 791.05 g/mol
• Exact Mass: 790.36
• IUPAC Name: 9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene
• SMILES: C=C1/C=C\C=C/Cc2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5)cc4)c4ccccc34)cc2C1(C)C
• InChI: InChI=1S/C62H46/c1-41-18-6-4-7-19-44-34-39-48(40-57(44)62(41,2)3)61-55-28-16-14-26-53(55)60(54-27-15-17-29-56(54)61)47-37-32-43(33-38-47)42-30-35-46(36-31-42)59-51-24-12-10-22-49(51)58(45-20-8-5-9-21-45)50-23-11-13-25-52(50)59/h4-18,20-40H,1,19H2,2-3H3/b7-4-,18-6-
• InChIKey: XPBAWOOSDDFUOR-IMSWQSDUSA-N
• XLogP: 17.14
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.05
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene?

The IUPAC name of 9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene (CID 143984222) is 9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene.

What is the SMILES notation for 9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene?

The canonical SMILES for 9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene is C=C1/C=C\C=C/Cc2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5)cc4)c4ccccc34)cc2C1(C)C.

What is the InChIKey of 9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene?

The InChIKey is XPBAWOOSDDFUOR-IMSWQSDUSA-N. The full InChI is InChI=1S/C62H46/c1-41-18-6-4-7-19-44-34-39-48(40-57(44)62(41,2)3)61-55-28-16-14-26-53(55)60(54-27-15-17-29-56(54)61)47-37-32-43(33-38-47)42-30-35-46(36-31-42)59-51-24-12-10-22-49(51)58(45-20-8-5-9-21-45)50-23-11-13-25-52(50)59/h4-18,20-40H,1,19H2,2-3H3/b7-4-,18-6-.

What are the key properties of 9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene?

9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene has a molecular weight of 791.05 g/mol, XLogP of 17.14, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(7Z,9Z)-5,5-dimethyl-6-methylidene-11H-benzo[9]annulen-3-yl]-10-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]anthracene is sourced from PubChem (CID 143984222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).