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

C52H36N6O — CID 70830028

IUPAC2-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESC1=CC2c3ccccc3N(c3ccc(-c4nc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc(-n6c7c(c8ccccc86)CCC=C7)cc5)n4)cc3)C2C=C1
InChIInChI=1S/C52H36N6O/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/h1-3,5-13,15-32,39,44H,4,14H2
InChIKeyUMVVLLNQMOXHTH-UHFFFAOYSA-N
MW760.90 g/mol
LogP12.31
Rot. Bonds6

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

2-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 70830028) has the molecular formula C52H36N6O and a molecular weight of 760.90 g/mol. Its IUPAC name is 2-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-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-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID70830028
Molecular FormulaC52H36N6O
Molecular Weight760.90 g/mol
Exact Mass760.30
IUPAC Name2-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESC1=CC2c3ccccc3N(c3ccc(-c4nc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc(-n6c7c(c8ccccc86)CCC=C7)cc5)n4)cc3)C2C=C1
InChIInChI=1S/C52H36N6O/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/h1-3,5-13,15-32,39,44H,4,14H2
InChIKeyUMVVLLNQMOXHTH-UHFFFAOYSA-N
XLogP12.31
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.90
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-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-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 70830028) is 2-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-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-(4a,9a-dihydrocarbazol-9-yl)phenyl]-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-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is C1=CC2c3ccccc3N(c3ccc(-c4nc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc(-n6c7c(c8ccccc86)CCC=C7)cc5)n4)cc3)C2C=C1.
What is the InChIKey of 2-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is UMVVLLNQMOXHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N6O/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/h1-3,5-13,15-32,39,44H,4,14H2.
What are the key properties of 2-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 760.90 g/mol, XLogP of 12.31, 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-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70830028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).