6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene

C45H38 — CID 140717829

About 6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene

6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene (PubChem CID 140717829) has the molecular formula C45H38 and a molecular weight of 578.80 g/mol. Its IUPAC name is 6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene.

Molecular Properties

• Compound Name: 6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene
• PubChem CID: 140717829
• Molecular Formula: C45H38
• Molecular Weight: 578.80 g/mol
• Exact Mass: 578.30
• IUPAC Name: 6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene
• SMILES: CC(C)(C)c1cc2c3c4c(ccc3c1)C=C1C(C4=CC2)c2ccc(-c3ccc4c5c6c(ccc35)C=CCC6C=C4)cc2C1(C)C
• InChI: InChI=1S/C45H38/c1-44(2,3)32-21-29-11-12-31-24-38-43(36-20-16-30(22-32)40(29)42(31)36)35-19-15-28(23-37(35)45(38,4)5)33-17-13-27-10-9-25-7-6-8-26-14-18-34(33)41(27)39(25)26/h6,8-15,17-25,43H,7,16H2,1-5H3
• InChIKey: RRAULANDJDBYSK-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.80
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene?

The IUPAC name of 6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene (CID 140717829) is 6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene.

What is the SMILES notation for 6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene?

The canonical SMILES for 6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene is CC(C)(C)c1cc2c3c4c(ccc3c1)C=C1C(C4=CC2)c2ccc(-c3ccc4c5c6c(ccc35)C=CCC6C=C4)cc2C1(C)C.

What is the InChIKey of 6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene?

The InChIKey is RRAULANDJDBYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38/c1-44(2,3)32-21-29-11-12-31-24-38-43(36-20-16-30(22-32)40(29)42(31)36)35-19-15-28(23-37(35)45(38,4)5)33-17-13-27-10-9-25-7-6-8-26-14-18-34(33)41(27)39(25)26/h6,8-15,17-25,43H,7,16H2,1-5H3.

What are the key properties of 6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene?

6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene has a molecular weight of 578.80 g/mol, XLogP of 11.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5a,6-dihydropyren-1-yl)-17-tert-butyl-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),3(8),4,6,10,12(22),13,15,17,19(23)-decaene is sourced from PubChem (CID 140717829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).