2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole

C49H30N4O — CID 163671259

IUPAC2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
SMILESCC1(c2nc(-c3ccc4c5c(cccc35)-c3ccccc3-4)nc(-c3ccc4c5c(cccc35)-c3ccccc3-4)n2)C=CC(c2nc3ccccc3o2)=CC1
InChIInChI=1S/C49H30N4O/c1-49(26-24-28(25-27-49)47-50-41-18-6-7-19-42(41)54-47)48-52-45(39-22-20-37-31-12-4-2-10-29(31)33-14-8-16-35(39)43(33)37)51-46(53-48)40-23-21-38-32-13-5-3-11-30(32)34-15-9-17-36(40)44(34)38/h2-26H,27H2,1H3
InChIKeyJCSQQMFIXALHKK-UHFFFAOYSA-N
MW690.81 g/mol
LogP12.25
Rot. Bonds4

About 2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole

2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole (PubChem CID 163671259) has the molecular formula C49H30N4O and a molecular weight of 690.81 g/mol. Its IUPAC name is 2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
PubChem CID163671259
Molecular FormulaC49H30N4O
Molecular Weight690.81 g/mol
Exact Mass690.24
IUPAC Name2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
SMILESCC1(c2nc(-c3ccc4c5c(cccc35)-c3ccccc3-4)nc(-c3ccc4c5c(cccc35)-c3ccccc3-4)n2)C=CC(c2nc3ccccc3o2)=CC1
InChIInChI=1S/C49H30N4O/c1-49(26-24-28(25-27-49)47-50-41-18-6-7-19-42(41)54-47)48-52-45(39-22-20-37-31-12-4-2-10-29(31)33-14-8-16-35(39)43(33)37)51-46(53-48)40-23-21-38-32-13-5-3-11-30(32)34-15-9-17-36(40)44(34)38/h2-26H,27H2,1H3
InChIKeyJCSQQMFIXALHKK-UHFFFAOYSA-N
XLogP12.25
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole (CID 163671259) is 2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole is CC1(c2nc(-c3ccc4c5c(cccc35)-c3ccccc3-4)nc(-c3ccc4c5c(cccc35)-c3ccccc3-4)n2)C=CC(c2nc3ccccc3o2)=CC1.
What is the InChIKey of 2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
The InChIKey is JCSQQMFIXALHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4O/c1-49(26-24-28(25-27-49)47-50-41-18-6-7-19-42(41)54-47)48-52-45(39-22-20-37-31-12-4-2-10-29(31)33-14-8-16-35(39)43(33)37)51-46(53-48)40-23-21-38-32-13-5-3-11-30(32)34-15-9-17-36(40)44(34)38/h2-26H,27H2,1H3.
What are the key properties of 2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole has a molecular weight of 690.81 g/mol, XLogP of 12.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-di(fluoranthen-3-yl)-1,3,5-triazin-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 163671259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).