9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole

C41H38N4O3 — CID 166913216

IUPAC9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole
SMILESCC(C)(C)c1nc(Oc2ccccc2-n2c3ccc(Oc4ccccc4)cc3c3cc(Oc4ccccc4)ccc32)nc(C(C)(C)C)n1
InChIInChI=1S/C41H38N4O3/c1-40(2,3)37-42-38(41(4,5)6)44-39(43-37)48-36-20-14-13-19-35(36)45-33-23-21-29(46-27-15-9-7-10-16-27)25-31(33)32-26-30(22-24-34(32)45)47-28-17-11-8-12-18-28/h7-26H,1-6H3
InChIKeyKYKWPOVQLOVOGD-UHFFFAOYSA-N
MW634.78 g/mol
LogP10.94
Rot. Bonds7

About 9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole

9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole (PubChem CID 166913216) has the molecular formula C41H38N4O3 and a molecular weight of 634.78 g/mol. Its IUPAC name is 9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole.

Molecular Properties

Compound Name9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole
PubChem CID166913216
Molecular FormulaC41H38N4O3
Molecular Weight634.78 g/mol
Exact Mass634.29
IUPAC Name9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole
SMILESCC(C)(C)c1nc(Oc2ccccc2-n2c3ccc(Oc4ccccc4)cc3c3cc(Oc4ccccc4)ccc32)nc(C(C)(C)C)n1
InChIInChI=1S/C41H38N4O3/c1-40(2,3)37-42-38(41(4,5)6)44-39(43-37)48-36-20-14-13-19-35(36)45-33-23-21-29(46-27-15-9-7-10-16-27)25-31(33)32-26-30(22-24-34(32)45)47-28-17-11-8-12-18-28/h7-26H,1-6H3
InChIKeyKYKWPOVQLOVOGD-UHFFFAOYSA-N
XLogP10.94
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole?
The IUPAC name of 9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole (CID 166913216) is 9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole.
What is the SMILES notation for 9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole?
The canonical SMILES for 9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole is CC(C)(C)c1nc(Oc2ccccc2-n2c3ccc(Oc4ccccc4)cc3c3cc(Oc4ccccc4)ccc32)nc(C(C)(C)C)n1.
What is the InChIKey of 9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole?
The InChIKey is KYKWPOVQLOVOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4O3/c1-40(2,3)37-42-38(41(4,5)6)44-39(43-37)48-36-20-14-13-19-35(36)45-33-23-21-29(46-27-15-9-7-10-16-27)25-31(33)32-26-30(22-24-34(32)45)47-28-17-11-8-12-18-28/h7-26H,1-6H3.
What are the key properties of 9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole?
9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole has a molecular weight of 634.78 g/mol, XLogP of 10.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(4,6-ditert-butyl-1,3,5-triazin-2-yl)oxy]phenyl]-3,6-diphenoxycarbazole is sourced from PubChem (CID 166913216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).