10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide

C50H39F4NO4P2 — CID 130199021

IUPAC10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(P2(=O)c3cc(F)ccc3Oc3ccc(F)cc32)cc(P2(=O)c3cc(F)ccc3Oc3ccc(F)cc32)c1
InChIInChI=1S/C50H39F4NO4P2/c1-49(2,3)28-7-13-39-37(19-28)38-20-29(50(4,5)6)8-14-40(38)55(39)34-25-35(60(56)45-21-30(51)9-15-41(45)58-42-16-10-31(52)22-46(42)60)27-36(26-34)61(57)47-23-32(53)11-17-43(47)59-44-18-12-33(54)24-48(44)61/h7-27H,1-6H3
InChIKeyTWKUFZVVHMCLNM-UHFFFAOYSA-N
MW855.80 g/mol
LogP11.43
Rot. Bonds3

About 10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide

10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide (PubChem CID 130199021) has the molecular formula C50H39F4NO4P2 and a molecular weight of 855.80 g/mol. Its IUPAC name is 10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide.

Molecular Properties

Compound Name10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide
PubChem CID130199021
Molecular FormulaC50H39F4NO4P2
Molecular Weight855.80 g/mol
Exact Mass855.23
IUPAC Name10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(P2(=O)c3cc(F)ccc3Oc3ccc(F)cc32)cc(P2(=O)c3cc(F)ccc3Oc3ccc(F)cc32)c1
InChIInChI=1S/C50H39F4NO4P2/c1-49(2,3)28-7-13-39-37(19-28)38-20-29(50(4,5)6)8-14-40(38)55(39)34-25-35(60(56)45-21-30(51)9-15-41(45)58-42-16-10-31(52)22-46(42)60)27-36(26-34)61(57)47-23-32(53)11-17-43(47)59-44-18-12-33(54)24-48(44)61/h7-27H,1-6H3
InChIKeyTWKUFZVVHMCLNM-UHFFFAOYSA-N
XLogP11.43
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.80
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide?
The IUPAC name of 10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide (CID 130199021) is 10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide.
What is the SMILES notation for 10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide?
The canonical SMILES for 10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(P2(=O)c3cc(F)ccc3Oc3ccc(F)cc32)cc(P2(=O)c3cc(F)ccc3Oc3ccc(F)cc32)c1.
What is the InChIKey of 10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide?
The InChIKey is TWKUFZVVHMCLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39F4NO4P2/c1-49(2,3)28-7-13-39-37(19-28)38-20-29(50(4,5)6)8-14-40(38)55(39)34-25-35(60(56)45-21-30(51)9-15-41(45)58-42-16-10-31(52)22-46(42)60)27-36(26-34)61(57)47-23-32(53)11-17-43(47)59-44-18-12-33(54)24-48(44)61/h7-27H,1-6H3.
What are the key properties of 10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide?
10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide has a molecular weight of 855.80 g/mol, XLogP of 11.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,8-difluoro-10-oxophenoxaphosphinin-10-yl)phenyl]-2,8-difluorophenoxaphosphinine 10-oxide is sourced from PubChem (CID 130199021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).