9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole

C37H30N4O2 — CID 146522505

IUPAC9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2CCc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C37H30N4O2/c1-42-29-17-19-33-31(23-29)32-24-30(43-2)18-20-34(32)41(33)22-21-25-13-15-28(16-14-25)37-39-35(26-9-5-3-6-10-26)38-36(40-37)27-11-7-4-8-12-27/h3-20,23-24H,21-22H2,1-2H3
InChIKeyHAZAQIGYASVRMR-UHFFFAOYSA-N
MW562.67 g/mol
LogP8.24
Rot. Bonds8

About 9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole

9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole (PubChem CID 146522505) has the molecular formula C37H30N4O2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole.

Molecular Properties

Compound Name9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole
PubChem CID146522505
Molecular FormulaC37H30N4O2
Molecular Weight562.67 g/mol
Exact Mass562.24
IUPAC Name9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2CCc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C37H30N4O2/c1-42-29-17-19-33-31(23-29)32-24-30(43-2)18-20-34(32)41(33)22-21-25-13-15-28(16-14-25)37-39-35(26-9-5-3-6-10-26)38-36(40-37)27-11-7-4-8-12-27/h3-20,23-24H,21-22H2,1-2H3
InChIKeyHAZAQIGYASVRMR-UHFFFAOYSA-N
XLogP8.24
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole?
The IUPAC name of 9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole (CID 146522505) is 9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole.
What is the SMILES notation for 9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole?
The canonical SMILES for 9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole is COc1ccc2c(c1)c1cc(OC)ccc1n2CCc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole?
The InChIKey is HAZAQIGYASVRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O2/c1-42-29-17-19-33-31(23-29)32-24-30(43-2)18-20-34(32)41(33)22-21-25-13-15-28(16-14-25)37-39-35(26-9-5-3-6-10-26)38-36(40-37)27-11-7-4-8-12-27/h3-20,23-24H,21-22H2,1-2H3.
What are the key properties of 9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole?
9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole has a molecular weight of 562.67 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole is sourced from PubChem (CID 146522505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).