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

C52H32N6O — CID 70829913

IUPAC2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)ccc32)cc1
InChIInChI=1S/C52H32N6O/c1-3-13-37(14-4-1)57-44-20-10-7-17-39(44)41-31-35(27-29-46(41)57)50-54-49(33-23-25-34(26-24-33)52-53-43-19-9-12-22-48(43)59-52)55-51(56-50)36-28-30-47-42(32-36)40-18-8-11-21-45(40)58(47)38-15-5-2-6-16-38/h1-32H
InChIKeyJZRMJKWIANKADL-UHFFFAOYSA-N
MW756.87 g/mol
LogP12.88
Rot. Bonds6

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

2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 70829913) has the molecular formula C52H32N6O and a molecular weight of 756.87 g/mol. Its IUPAC name is 2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID70829913
Molecular FormulaC52H32N6O
Molecular Weight756.87 g/mol
Exact Mass756.26
IUPAC Name2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)ccc32)cc1
InChIInChI=1S/C52H32N6O/c1-3-13-37(14-4-1)57-44-20-10-7-17-39(44)41-31-35(27-29-46(41)57)50-54-49(33-23-25-34(26-24-33)52-53-43-19-9-12-22-48(43)59-52)55-51(56-50)36-28-30-47-42(32-36)40-18-8-11-21-45(40)58(47)38-15-5-2-6-16-38/h1-32H
InChIKeyJZRMJKWIANKADL-UHFFFAOYSA-N
XLogP12.88
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.87
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 70829913) is 2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)ccc32)cc1.
What is the InChIKey of 2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is JZRMJKWIANKADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6O/c1-3-13-37(14-4-1)57-44-20-10-7-17-39(44)41-31-35(27-29-46(41)57)50-54-49(33-23-25-34(26-24-33)52-53-43-19-9-12-22-48(43)59-52)55-51(56-50)36-28-30-47-42(32-36)40-18-8-11-21-45(40)58(47)38-15-5-2-6-16-38/h1-32H.
What are the key properties of 2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 756.87 g/mol, XLogP of 12.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70829913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).