2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

C40H22ClN3 — CID 166990705

IUPAC2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
SMILESClc1nc(-c2cccc(-c3cc#ccc3)c2)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)n1
InChIInChI=1S/C40H22ClN3/c41-39-43-37(27-14-10-13-26(23-27)25-11-2-1-3-12-25)42-38(44-39)28-21-22-32-31-17-6-9-20-35(31)40(36(32)24-28)33-18-7-4-15-29(33)30-16-5-8-19-34(30)40/h2,4-24H
InChIKeyGFTFPSRQWYLYLU-UHFFFAOYSA-N
MW580.09 g/mol
LogP9.47
Rot. Bonds3

About 2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (PubChem CID 166990705) has the molecular formula C40H22ClN3 and a molecular weight of 580.09 g/mol. Its IUPAC name is 2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
PubChem CID166990705
Molecular FormulaC40H22ClN3
Molecular Weight580.09 g/mol
Exact Mass579.15
IUPAC Name2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
SMILESClc1nc(-c2cccc(-c3cc#ccc3)c2)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)n1
InChIInChI=1S/C40H22ClN3/c41-39-43-37(27-14-10-13-26(23-27)25-11-2-1-3-12-25)42-38(44-39)28-21-22-32-31-17-6-9-20-35(31)40(36(32)24-28)33-18-7-4-15-29(33)30-16-5-8-19-34(30)40/h2,4-24H
InChIKeyGFTFPSRQWYLYLU-UHFFFAOYSA-N
XLogP9.47
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.09
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-bis(3-phenylphenyl)-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146648937
2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-4-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-6-[4-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230238
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 161036393
2-[3-(3-phenylphenyl)phenyl]-4-[4-[3-(3-phenylphenyl)phenyl]phenyl]-6-[3-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230309
2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-6-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230102
2-[4-(3-phenylphenyl)phenyl]-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]-6-[4-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230136
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 139521321
4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine
CID 145341112
2-chloro-4-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 177297066
2-[3-[7'-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943557
2-(3,5-diphenylphenyl)-4-[3-[3-[3-[3-[3-[4-[3-(3,5-diphenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]phenyl]phenyl]-5-phenylphenyl]phenyl]-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 167284789
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (CID 166990705) is 2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is Clc1nc(-c2cccc(-c3cc#ccc3)c2)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)n1.
What is the InChIKey of 2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The InChIKey is GFTFPSRQWYLYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22ClN3/c41-39-43-37(27-14-10-13-26(23-27)25-11-2-1-3-12-25)42-38(44-39)28-21-22-32-31-17-6-9-20-35(31)40(36(32)24-28)33-18-7-4-15-29(33)30-16-5-8-19-34(30)40/h2,4-24H.
What are the key properties of 2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine has a molecular weight of 580.09 g/mol, XLogP of 9.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is sourced from PubChem (CID 166990705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).