2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole

C51H36N2O — CID 143952744

IUPAC2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole
SMILESCc1ccc(-c2ccc3oc(-c4ccc(-c5ccccc5-c5ccccc5C5C=CC=C(n6c7ccccc7c7ccccc76)C=C5)cc4)nc3c2)cc1
InChIInChI=1S/C51H36N2O/c1-34-21-23-35(24-22-34)39-30-32-50-47(33-39)52-51(54-50)38-27-25-37(26-28-38)42-14-3-5-16-44(42)43-15-4-2-13-41(43)36-11-10-12-40(31-29-36)53-48-19-8-6-17-45(48)46-18-7-9-20-49(46)53/h2-33,36H,1H3
InChIKeyUMAFBGDEIOQZGT-UHFFFAOYSA-N
MW692.86 g/mol
LogP13.66
Rot. Bonds6

About 2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole

2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole (PubChem CID 143952744) has the molecular formula C51H36N2O and a molecular weight of 692.86 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole
PubChem CID143952744
Molecular FormulaC51H36N2O
Molecular Weight692.86 g/mol
Exact Mass692.28
IUPAC Name2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole
SMILESCc1ccc(-c2ccc3oc(-c4ccc(-c5ccccc5-c5ccccc5C5C=CC=C(n6c7ccccc7c7ccccc76)C=C5)cc4)nc3c2)cc1
InChIInChI=1S/C51H36N2O/c1-34-21-23-35(24-22-34)39-30-32-50-47(33-39)52-51(54-50)38-27-25-37(26-28-38)42-14-3-5-16-44(42)43-15-4-2-13-41(43)36-11-10-12-40(31-29-36)53-48-19-8-6-17-45(48)46-18-7-9-20-49(46)53/h2-33,36H,1H3
InChIKeyUMAFBGDEIOQZGT-UHFFFAOYSA-N
XLogP13.66
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole?
The IUPAC name of 2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole (CID 143952744) is 2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole is Cc1ccc(-c2ccc3oc(-c4ccc(-c5ccccc5-c5ccccc5C5C=CC=C(n6c7ccccc7c7ccccc76)C=C5)cc4)nc3c2)cc1.
What is the InChIKey of 2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole?
The InChIKey is UMAFBGDEIOQZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2O/c1-34-21-23-35(24-22-34)39-30-32-50-47(33-39)52-51(54-50)38-27-25-37(26-28-38)42-14-3-5-16-44(42)43-15-4-2-13-41(43)36-11-10-12-40(31-29-36)53-48-19-8-6-17-45(48)46-18-7-9-20-49(46)53/h2-33,36H,1H3.
What are the key properties of 2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole?
2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole has a molecular weight of 692.86 g/mol, XLogP of 13.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(4-carbazol-9-ylcyclohepta-2,4,6-trien-1-yl)phenyl]phenyl]phenyl]-5-(4-methylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 143952744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).