[2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite

C32H39O3P — CID 90475420

IUPAC[2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite
SMILESOP(O)Oc1cccc(CC2CC3CC2C2C4C=CC(C4)C32)c1CC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C32H39O3P/c33-36(34)35-28-3-1-2-16(8-21-11-23-14-26(21)31-19-6-4-17(9-19)29(23)31)25(28)13-22-12-24-15-27(22)32-20-7-5-18(10-20)30(24)32/h1-7,17-24,26-27,29-34H,8-15H2
InChIKeyXIEAOMXPIXKLJH-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.55
Rot. Bonds6

About [2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite

[2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite (PubChem CID 90475420) has the molecular formula C32H39O3P and a molecular weight of 502.64 g/mol. Its IUPAC name is [2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite
PubChem CID90475420
Molecular FormulaC32H39O3P
Molecular Weight502.64 g/mol
Exact Mass502.26
IUPAC Name[2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite
SMILESOP(O)Oc1cccc(CC2CC3CC2C2C4C=CC(C4)C32)c1CC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C32H39O3P/c33-36(34)35-28-3-1-2-16(8-21-11-23-14-26(21)31-19-6-4-17(9-19)29(23)31)25(28)13-22-12-24-15-27(22)32-20-7-5-18(10-20)30(24)32/h1-7,17-24,26-27,29-34H,8-15H2
InChIKeyXIEAOMXPIXKLJH-UHFFFAOYSA-N
XLogP6.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite?
The IUPAC name of [2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite (CID 90475420) is [2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite.
What is the SMILES notation for [2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite?
The canonical SMILES for [2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite is OP(O)Oc1cccc(CC2CC3CC2C2C4C=CC(C4)C32)c1CC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of [2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite?
The InChIKey is XIEAOMXPIXKLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39O3P/c33-36(34)35-28-3-1-2-16(8-21-11-23-14-26(21)31-19-6-4-17(9-19)29(23)31)25(28)13-22-12-24-15-27(22)32-20-7-5-18(10-20)30(24)32/h1-7,17-24,26-27,29-34H,8-15H2.
What are the key properties of [2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite?
[2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite has a molecular weight of 502.64 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite is sourced from PubChem (CID 90475420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).