2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

C52H34N6O — CID 70830050

IUPAC2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESC1=Cc2c(c3ccccc3n2-c2ccc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)n3)cc2)CC1
InChIInChI=1S/C52H34N6O/c1-6-16-44-39(11-1)40-12-2-7-17-45(40)57(44)37-29-25-34(26-30-37)50-54-49(33-21-23-36(24-22-33)52-53-43-15-5-10-20-48(43)59-52)55-51(56-50)35-27-31-38(32-28-35)58-46-18-8-3-13-41(46)42-14-4-9-19-47(42)58/h1-3,5-13,15-32H,4,14H2
InChIKeyRAQFCGCMWTZECV-UHFFFAOYSA-N
MW758.89 g/mol
LogP12.68
Rot. Bonds6

About 2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 70830050) has the molecular formula C52H34N6O and a molecular weight of 758.89 g/mol. Its IUPAC name is 2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID70830050
Molecular FormulaC52H34N6O
Molecular Weight758.89 g/mol
Exact Mass758.28
IUPAC Name2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESC1=Cc2c(c3ccccc3n2-c2ccc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)n3)cc2)CC1
InChIInChI=1S/C52H34N6O/c1-6-16-44-39(11-1)40-12-2-7-17-45(40)57(44)37-29-25-34(26-30-37)50-54-49(33-21-23-36(24-22-33)52-53-43-15-5-10-20-48(43)59-52)55-51(56-50)35-27-31-38(32-28-35)58-46-18-8-3-13-41(46)42-14-4-9-19-47(42)58/h1-3,5-13,15-32H,4,14H2
InChIKeyRAQFCGCMWTZECV-UHFFFAOYSA-N
XLogP12.68
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.89
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 70830050) is 2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is C1=Cc2c(c3ccccc3n2-c2ccc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)n3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is RAQFCGCMWTZECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N6O/c1-6-16-44-39(11-1)40-12-2-7-17-45(40)57(44)37-29-25-34(26-30-37)50-54-49(33-21-23-36(24-22-33)52-53-43-15-5-10-20-48(43)59-52)55-51(56-50)35-27-31-38(32-28-35)58-46-18-8-3-13-41(46)42-14-4-9-19-47(42)58/h1-3,5-13,15-32H,4,14H2.
What are the key properties of 2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 758.89 g/mol, XLogP of 12.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70830050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).