1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene

C41H64 — CID 143673221

IUPAC1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene
SMILESC1=CC2C(CC1)CC(C1CCC3CCC4C(C5CCC6CCCCC(C6)C5)CCC5CCC1C3C54)C1CCCCC21
InChIInChI=1S/C41H64/c1-2-8-27-23-26(7-1)13-14-31(24-27)33-19-15-28-18-22-38-36(20-16-29-17-21-37(33)40(28)41(29)38)39-25-30-9-3-4-10-32(30)34-11-5-6-12-35(34)39/h4,10,26-41H,1-3,5-9,11-25H2
InChIKeyUCZNTVFGGWUNBK-UHFFFAOYSA-N
MW556.96 g/mol
LogP11.50
Rot. Bonds2

About 1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene

1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene (PubChem CID 143673221) has the molecular formula C41H64 and a molecular weight of 556.96 g/mol. Its IUPAC name is 1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene.

Molecular Properties

Compound Name1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene
PubChem CID143673221
Molecular FormulaC41H64
Molecular Weight556.96 g/mol
Exact Mass556.50
IUPAC Name1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene
SMILESC1=CC2C(CC1)CC(C1CCC3CCC4C(C5CCC6CCCCC(C6)C5)CCC5CCC1C3C54)C1CCCCC21
InChIInChI=1S/C41H64/c1-2-8-27-23-26(7-1)13-14-31(24-27)33-19-15-28-18-22-38-36(20-16-29-17-21-37(33)40(28)41(29)38)39-25-30-9-3-4-10-32(30)34-11-5-6-12-35(34)39/h4,10,26-41H,1-3,5-9,11-25H2
InChIKeyUCZNTVFGGWUNBK-UHFFFAOYSA-N
XLogP11.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.96
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene?
The IUPAC name of 1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene (CID 143673221) is 1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene.
What is the SMILES notation for 1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene?
The canonical SMILES for 1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene is C1=CC2C(CC1)CC(C1CCC3CCC4C(C5CCC6CCCCC(C6)C5)CCC5CCC1C3C54)C1CCCCC21.
What is the InChIKey of 1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene?
The InChIKey is UCZNTVFGGWUNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64/c1-2-8-27-23-26(7-1)13-14-31(24-27)33-19-15-28-18-22-38-36(20-16-29-17-21-37(33)40(28)41(29)38)39-25-30-9-3-4-10-32(30)34-11-5-6-12-35(34)39/h4,10,26-41H,1-3,5-9,11-25H2.
What are the key properties of 1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene?
1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene has a molecular weight of 556.96 g/mol, XLogP of 11.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-6-(3-bicyclo[4.4.1]undecanyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene is sourced from PubChem (CID 143673221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).