3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane

C131H152O — CID 158656457

About 3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane

3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane (PubChem CID 158656457) has the molecular formula C131H152O and a molecular weight of 1742.66 g/mol. Its IUPAC name is 3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane.

Molecular Properties

• Compound Name: 3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane
• PubChem CID: 158656457
• Molecular Formula: C131H152O
• Molecular Weight: 1742.66 g/mol
• Exact Mass: 1741.18
• IUPAC Name: 3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane
• SMILES: C.C.CC(C)(C)c1ccc2c(c1)C(=O)c1c-2ccc2cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(c1)C(C)(C)c1c-2ccc2cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(c1)CCc1c-2ccc2cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(c1)Cc1c-2ccc2cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(ccc3c4ccc(C(C)(C)C)cc4ccc23)c1
• InChI: InChI=1S/C27H32.C26H30.C26H28.C25H26O.C25H28.2CH4/c1-25(2,3)18-10-13-20-17(15-18)9-12-22-21-14-11-19(26(4,5)6)16-23(21)27(7,8)24(20)22;2*1-25(2,3)19-9-13-21-17(15-19)7-11-24-22-14-10-20(26(4,5)6)16-18(22)8-12-23(21)24;1-24(2,3)16-8-11-18-15(13-16)7-10-20-19-12-9-17(25(4,5)6)14-21(19)23(26)22(18)20;1-24(2,3)18-8-11-20-16(13-18)7-10-22-21-12-9-19(25(4,5)6)14-17(21)15-23(20)22;;/h9-16H,1-8H3;7,9-11,13-16H,8,12H2,1-6H3;7-16H,1-6H3;7-14H,1-6H3;7-14H,15H2,1-6H3;2*1H4
• InChIKey: ICEVIMJGXMGBPZ-UHFFFAOYSA-N
• XLogP: 37.61
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1742.66
LogP ≤ 5	37.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane?

The IUPAC name of 3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane (CID 158656457) is 3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane.

What is the SMILES notation for 3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane?

The canonical SMILES for 3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane is C.C.CC(C)(C)c1ccc2c(c1)C(=O)c1c-2ccc2cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(c1)C(C)(C)c1c-2ccc2cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(c1)CCc1c-2ccc2cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(c1)Cc1c-2ccc2cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(ccc3c4ccc(C(C)(C)C)cc4ccc23)c1.

What is the InChIKey of 3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane?

The InChIKey is ICEVIMJGXMGBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32.C26H30.C26H28.C25H26O.C25H28.2CH4/c1-25(2,3)18-10-13-20-17(15-18)9-12-22-21-14-11-19(26(4,5)6)16-23(21)27(7,8)24(20)22;2*1-25(2,3)19-9-13-21-17(15-19)7-11-24-22-14-10-20(26(4,5)6)16-18(22)8-12-23(21)24;1-24(2,3)16-8-11-18-15(13-16)7-10-20-19-12-9-17(25(4,5)6)14-21(19)23(26)22(18)20;1-24(2,3)18-8-11-20-16(13-18)7-10-22-21-12-9-19(25(4,5)6)14-17(21)15-23(20)22;;/h9-16H,1-8H3;7,9-11,13-16H,8,12H2,1-6H3;7-16H,1-6H3;7-14H,1-6H3;7-14H,15H2,1-6H3;2*1H4.

What are the key properties of 3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane?

3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane has a molecular weight of 1742.66 g/mol, XLogP of 37.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane is sourced from PubChem (CID 158656457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).