3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

C55H40O — CID 130213175

About 3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 130213175) has the molecular formula C55H40O and a molecular weight of 716.92 g/mol. Its IUPAC name is 3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
• PubChem CID: 130213175
• Molecular Formula: C55H40O
• Molecular Weight: 716.92 g/mol
• Exact Mass: 716.31
• IUPAC Name: 3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
• SMILES: C/C(=C\c1ccc(-c2ccc3c(c2)-c2ccc4cc5c(cc4c2C3(C)C)oc2ccccc25)cc1C)c1c2ccccc2c(-c2ccccc2)c2ccccc12
• InChI: InChI=1S/C55H40O/c1-33-28-37(23-22-36(33)29-34(2)52-41-17-8-10-19-43(41)53(35-14-6-5-7-15-35)44-20-11-9-18-42(44)52)38-25-27-49-47(30-38)45-26-24-39-31-48-40-16-12-13-21-50(40)56-51(48)32-46(39)54(45)55(49,3)4/h5-32H,1-4H3/b34-29+
• InChIKey: CCPNORGMDQZKNT-RIHQVDFKSA-N
• XLogP: 15.55
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.92
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (CID 130213175) is 3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is C/C(=C\c1ccc(-c2ccc3c(c2)-c2ccc4cc5c(cc4c2C3(C)C)oc2ccccc25)cc1C)c1c2ccccc2c(-c2ccccc2)c2ccccc12.

What is the InChIKey of 3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?

The InChIKey is CCPNORGMDQZKNT-RIHQVDFKSA-N. The full InChI is InChI=1S/C55H40O/c1-33-28-37(23-22-36(33)29-34(2)52-41-17-8-10-19-43(41)53(35-14-6-5-7-15-35)44-20-11-9-18-42(44)52)38-25-27-49-47(30-38)45-26-24-39-31-48-40-16-12-13-21-50(40)56-51(48)32-46(39)54(45)55(49,3)4/h5-32H,1-4H3/b34-29+.

What are the key properties of 3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?

3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 716.92 g/mol, XLogP of 15.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 130213175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).