2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine

C38H34N4 — CID 155576892

IUPAC2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine
SMILESCc1ccc(-c2ccc(-c3nc(C4=CC=CCCC4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc2)c(C)n1
InChIInChI=1S/C38H34N4/c1-24-15-21-30(25(2)39-24)26-16-18-28(19-17-26)36-40-35(27-11-7-5-6-8-12-27)41-37(42-36)29-20-22-32-31-13-9-10-14-33(31)38(3,4)34(32)23-29/h5,7,9-11,13-23H,6,8,12H2,1-4H3
InChIKeyNXRPHMRVGVJHCG-UHFFFAOYSA-N
MW546.72 g/mol
LogP9.31
Rot. Bonds4

About 2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine

2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine (PubChem CID 155576892) has the molecular formula C38H34N4 and a molecular weight of 546.72 g/mol. Its IUPAC name is 2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine
PubChem CID155576892
Molecular FormulaC38H34N4
Molecular Weight546.72 g/mol
Exact Mass546.28
IUPAC Name2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine
SMILESCc1ccc(-c2ccc(-c3nc(C4=CC=CCCC4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc2)c(C)n1
InChIInChI=1S/C38H34N4/c1-24-15-21-30(25(2)39-24)26-16-18-28(19-17-26)36-40-35(27-11-7-5-6-8-12-27)41-37(42-36)29-20-22-32-31-13-9-10-14-33(31)38(3,4)34(32)23-29/h5,7,9-11,13-23H,6,8,12H2,1-4H3
InChIKeyNXRPHMRVGVJHCG-UHFFFAOYSA-N
XLogP9.31
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-9,9-dimethylfluorene
CID 142381891
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 58273805
2-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 156513124
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 59188587
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58233424
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 162196088
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 162504612
2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 118427115
2-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129228023
7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile
CID 171421657
2-[4-[8-(9,9-dimethylfluoren-2-yl)-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane
CID 159284999

Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine (CID 155576892) is 2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine is Cc1ccc(-c2ccc(-c3nc(C4=CC=CCCC4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc2)c(C)n1.
What is the InChIKey of 2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine?
The InChIKey is NXRPHMRVGVJHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4/c1-24-15-21-30(25(2)39-24)26-16-18-28(19-17-26)36-40-35(27-11-7-5-6-8-12-27)41-37(42-36)29-20-22-32-31-13-9-10-14-33(31)38(3,4)34(32)23-29/h5,7,9-11,13-23H,6,8,12H2,1-4H3.
What are the key properties of 2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine?
2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine has a molecular weight of 546.72 g/mol, XLogP of 9.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,3-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 155576892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).