17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

C44H38 — CID 58402162

About 17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (PubChem CID 58402162) has the molecular formula C44H38 and a molecular weight of 566.79 g/mol. Its IUPAC name is 17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
• PubChem CID: 58402162
• Molecular Formula: C44H38
• Molecular Weight: 566.79 g/mol
• Exact Mass: 566.30
• IUPAC Name: 17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
• SMILES: CC(C)(C)c1cc2ccc3cc4c(c5ccc(c1)c2c35)-c1ccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1C4(C)C
• InChI: InChI=1S/C44H38/c1-42(2,3)30-20-27-12-13-29-24-38-41(34-19-16-28(21-30)39(27)40(29)34)33-18-15-26(23-37(33)44(38,6)7)25-14-17-32-31-10-8-9-11-35(31)43(4,5)36(32)22-25/h8-24H,1-7H3
• InChIKey: GPXOECQCGJWHAD-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.79
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The IUPAC name of 17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (CID 58402162) is 17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

What is the SMILES notation for 17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The canonical SMILES for 17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is CC(C)(C)c1cc2ccc3cc4c(c5ccc(c1)c2c35)-c1ccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1C4(C)C.

What is the InChIKey of 17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The InChIKey is GPXOECQCGJWHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38/c1-42(2,3)30-20-27-12-13-29-24-38-41(34-19-16-28(21-30)39(27)40(29)34)33-18-15-26(23-37(33)44(38,6)7)25-14-17-32-31-10-8-9-11-35(31)43(4,5)36(32)22-25/h8-24H,1-7H3.

What are the key properties of 17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene has a molecular weight of 566.79 g/mol, XLogP of 12.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 58402162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).