CID 102254581

C45H72O2P2 — CID 102254581

IUPAC—
SMILESCOC(=O)CP1=C(c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)P(C(C)(C)C)C=1c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C45H72O2P2/c1-39(2,3)28-23-30(41(7,8)9)35(31(24-28)42(10,11)12)37-48(27-34(46)47-22)38(49(37)45(19,20)21)36-32(43(13,14)15)25-29(40(4,5)6)26-33(36)44(16,17)18/h23-26H,27H2,1-22H3
InChIKeyRIKCXXNMQJKWBL-UHFFFAOYSA-N
MW707.02 g/mol
LogP13.08
Rot. Bonds4

About CID 102254581

CID 102254581 (PubChem CID 102254581) has the molecular formula C45H72O2P2 and a molecular weight of 707.02 g/mol.

Molecular Properties

Compound NameCID 102254581
PubChem CID102254581
Molecular FormulaC45H72O2P2
Molecular Weight707.02 g/mol
Exact Mass706.50
IUPAC Name—
SMILESCOC(=O)CP1=C(c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)P(C(C)(C)C)C=1c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C45H72O2P2/c1-39(2,3)28-23-30(41(7,8)9)35(31(24-28)42(10,11)12)37-48(27-34(46)47-22)38(49(37)45(19,20)21)36-32(43(13,14)15)25-29(40(4,5)6)26-33(36)44(16,17)18/h23-26H,27H2,1-22H3
InChIKeyRIKCXXNMQJKWBL-UHFFFAOYSA-N
XLogP13.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.02
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 102254581?
The IUPAC name of CID 102254581 (CID 102254581) is not available.
What is the SMILES notation for CID 102254581?
The canonical SMILES for CID 102254581 is COC(=O)CP1=C(c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)P(C(C)(C)C)C=1c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of CID 102254581?
The InChIKey is RIKCXXNMQJKWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72O2P2/c1-39(2,3)28-23-30(41(7,8)9)35(31(24-28)42(10,11)12)37-48(27-34(46)47-22)38(49(37)45(19,20)21)36-32(43(13,14)15)25-29(40(4,5)6)26-33(36)44(16,17)18/h23-26H,27H2,1-22H3.
What are the key properties of CID 102254581?
CID 102254581 has a molecular weight of 707.02 g/mol, XLogP of 13.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102254581 is sourced from PubChem (CID 102254581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).