3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C29H37P — CID 177264764

IUPAC3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCc1ccc2cccc3c2c1C(C)(C)P(c1c(C(C)C)cccc1C(C)C)C3(C)C
InChIInChI=1S/C29H37P/c1-18(2)22-13-11-14-23(19(3)4)27(22)30-28(6,7)24-15-10-12-21-17-16-20(5)26(25(21)24)29(30,8)9/h10-19H,1-9H3
InChIKeyFESXWVGYEQWUNE-UHFFFAOYSA-N
MW416.59 g/mol
LogP8.69
Rot. Bonds3

About 3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 177264764) has the molecular formula C29H37P and a molecular weight of 416.59 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID177264764
Molecular FormulaC29H37P
Molecular Weight416.59 g/mol
Exact Mass416.26
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCc1ccc2cccc3c2c1C(C)(C)P(c1c(C(C)C)cccc1C(C)C)C3(C)C
InChIInChI=1S/C29H37P/c1-18(2)22-13-11-14-23(19(3)4)27(22)30-28(6,7)24-15-10-12-21-17-16-20(5)26(25(21)24)29(30,8)9/h10-19H,1-9H3
InChIKeyFESXWVGYEQWUNE-UHFFFAOYSA-N
XLogP8.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 177264764) is 3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is Cc1ccc2cccc3c2c1C(C)(C)P(c1c(C(C)C)cccc1C(C)C)C3(C)C.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is FESXWVGYEQWUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37P/c1-18(2)22-13-11-14-23(19(3)4)27(22)30-28(6,7)24-15-10-12-21-17-16-20(5)26(25(21)24)29(30,8)9/h10-19H,1-9H3.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 416.59 g/mol, XLogP of 8.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,6-pentamethyl-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 177264764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).