3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole

C39H24N2O2 — CID 126681369

IUPAC3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)Oc5cc7ccccc7cc5O6)cn4)ccc32)cc1
InChIInChI=1S/C39H24N2O2/c1-2-10-30(11-3-1)41-34-13-7-6-12-31(34)32-20-28(15-18-35(32)41)33-17-14-29(24-40-33)27-16-19-36-37(23-27)43-39-22-26-9-5-4-8-25(26)21-38(39)42-36/h1-24H
InChIKeyIISMYFBAYMFSTK-UHFFFAOYSA-N
MW552.63 g/mol
LogP10.56
Rot. Bonds3

About 3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole

3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole (PubChem CID 126681369) has the molecular formula C39H24N2O2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole.

Molecular Properties

Compound Name3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole
PubChem CID126681369
Molecular FormulaC39H24N2O2
Molecular Weight552.63 g/mol
Exact Mass552.18
IUPAC Name3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)Oc5cc7ccccc7cc5O6)cn4)ccc32)cc1
InChIInChI=1S/C39H24N2O2/c1-2-10-30(11-3-1)41-34-13-7-6-12-31(34)32-20-28(15-18-35(32)41)33-17-14-29(24-40-33)27-16-19-36-37(23-27)43-39-22-26-9-5-4-8-25(26)21-38(39)42-36/h1-24H
InChIKeyIISMYFBAYMFSTK-UHFFFAOYSA-N
XLogP10.56
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole?
The IUPAC name of 3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole (CID 126681369) is 3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole.
What is the SMILES notation for 3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole?
The canonical SMILES for 3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)Oc5cc7ccccc7cc5O6)cn4)ccc32)cc1.
What is the InChIKey of 3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole?
The InChIKey is IISMYFBAYMFSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2O2/c1-2-10-30(11-3-1)41-34-13-7-6-12-31(34)32-20-28(15-18-35(32)41)33-17-14-29(24-40-33)27-16-19-36-37(23-27)43-39-22-26-9-5-4-8-25(26)21-38(39)42-36/h1-24H.
What are the key properties of 3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole?
3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole has a molecular weight of 552.63 g/mol, XLogP of 10.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzo[b]oxanthren-3-yl-2-pyridinyl)-9-phenylcarbazole is sourced from PubChem (CID 126681369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).