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PLMVAHILDXIRIU-UHFFFAOYSA-N

C52H29F6N5O — CID 162573800

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC9-[3-(4-dibenzofuran-2-yl-3-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole
SMILESFC(F)(F)c1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2cnccc2-c2ccc3oc4ccccc4c3c2)c1
InChIInChI=1S/C52H29F6N5O/c53-51(54,55)33-16-20-44-40(26-33)41-27-34(52(56,57)58)17-21-45(41)63(44)35-18-19-38(50-61-48(30-9-3-1-4-10-30)60-49(62-50)31-11-5-2-6-12-31)39(28-35)43-29-59-24-23-36(43)32-15-22-47-42(25-32)37-13-7-8-14-46(37)64-47/h1-29H
InChIKeyPLMVAHILDXIRIU-UHFFFAOYSA-N
MW853.83 g/mol
LogP14.64
Rot. Bonds6

About PLMVAHILDXIRIU-UHFFFAOYSA-N

PLMVAHILDXIRIU-UHFFFAOYSA-N (PubChem CID 162573800) has the molecular formula C52H29F6N5O and a molecular weight of 853.83 g/mol. Its IUPAC name is 9-[3-(4-dibenzofuran-2-yl-3-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole.

Molecular Properties

Compound NamePLMVAHILDXIRIU-UHFFFAOYSA-N
PubChem CID162573800
Molecular FormulaC52H29F6N5O
Molecular Weight853.83 g/mol
Exact Mass853.23
IUPAC Name9-[3-(4-dibenzofuran-2-yl-3-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole
SMILESFC(F)(F)c1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2cnccc2-c2ccc3oc4ccccc4c3c2)c1
InChIInChI=1S/C52H29F6N5O/c53-51(54,55)33-16-20-44-40(26-33)41-27-34(52(56,57)58)17-21-45(41)63(44)35-18-19-38(50-61-48(30-9-3-1-4-10-30)60-49(62-50)31-11-5-2-6-12-31)39(28-35)43-29-59-24-23-36(43)32-15-22-47-42(25-32)37-13-7-8-14-46(37)64-47/h1-29H
InChIKeyPLMVAHILDXIRIU-UHFFFAOYSA-N
XLogP14.64
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.83
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of PLMVAHILDXIRIU-UHFFFAOYSA-N?
The IUPAC name of PLMVAHILDXIRIU-UHFFFAOYSA-N (CID 162573800) is 9-[3-(4-dibenzofuran-2-yl-3-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole.
What is the SMILES notation for PLMVAHILDXIRIU-UHFFFAOYSA-N?
The canonical SMILES for PLMVAHILDXIRIU-UHFFFAOYSA-N is FC(F)(F)c1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2cnccc2-c2ccc3oc4ccccc4c3c2)c1.
What is the InChIKey of PLMVAHILDXIRIU-UHFFFAOYSA-N?
The InChIKey is PLMVAHILDXIRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29F6N5O/c53-51(54,55)33-16-20-44-40(26-33)41-27-34(52(56,57)58)17-21-45(41)63(44)35-18-19-38(50-61-48(30-9-3-1-4-10-30)60-49(62-50)31-11-5-2-6-12-31)39(28-35)43-29-59-24-23-36(43)32-15-22-47-42(25-32)37-13-7-8-14-46(37)64-47/h1-29H.
What are the key properties of PLMVAHILDXIRIU-UHFFFAOYSA-N?
PLMVAHILDXIRIU-UHFFFAOYSA-N has a molecular weight of 853.83 g/mol, XLogP of 14.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for PLMVAHILDXIRIU-UHFFFAOYSA-N is sourced from PubChem (CID 162573800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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