2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine

C43H43N3 — CID 174077842

IUPAC2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
SMILESCCC1(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(C)cc5)c5ccccc45)n3)cc2)C[C@H](C)CC[C@H](C)C1
InChIInChI=1S/C43H43N3/c1-5-43(27-30(3)15-16-31(4)28-43)35-23-21-34(22-24-35)41-44-40(33-11-7-6-8-12-33)45-42(46-41)39-26-25-36(32-19-17-29(2)18-20-32)37-13-9-10-14-38(37)39/h6-14,17-26,30-31H,5,15-16,27-28H2,1-4H3/t30-,31+,43?
InChIKeyKZISFDMOSKOEQQ-NVQOGHTPSA-N
MW601.84 g/mol
LogP11.50
Rot. Bonds6

About 2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine

2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 174077842) has the molecular formula C43H43N3 and a molecular weight of 601.84 g/mol. Its IUPAC name is 2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
PubChem CID174077842
Molecular FormulaC43H43N3
Molecular Weight601.84 g/mol
Exact Mass601.35
IUPAC Name2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
SMILESCCC1(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(C)cc5)c5ccccc45)n3)cc2)C[C@H](C)CC[C@H](C)C1
InChIInChI=1S/C43H43N3/c1-5-43(27-30(3)15-16-31(4)28-43)35-23-21-34(22-24-35)41-44-40(33-11-7-6-8-12-33)45-42(46-41)39-26-25-36(32-19-17-29(2)18-20-32)37-13-9-10-14-38(37)39/h6-14,17-26,30-31H,5,15-16,27-28H2,1-4H3/t30-,31+,43?
InChIKeyKZISFDMOSKOEQQ-NVQOGHTPSA-N
XLogP11.50
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.84
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile
CID 174077916
6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
CID 174077689
6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile
CID 174079026
2-naphthalen-1-yl-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 165054491
4-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
CID 174077836
2,4-diphenyl-6-[4-[4-(7,9,9-trimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 157292922
2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-6-phenylbenzeneselenol
CID 167666212
2-(1-phenylnaphthalen-2-yl)-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176632434
2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 176628488
2-(4-phenanthren-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 171732105
2-chloro-4-phenyl-6-[4-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 171439560
2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164969936

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine (CID 174077842) is 2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine is CCC1(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(C)cc5)c5ccccc45)n3)cc2)C[C@H](C)CC[C@H](C)C1.
What is the InChIKey of 2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is KZISFDMOSKOEQQ-NVQOGHTPSA-N. The full InChI is InChI=1S/C43H43N3/c1-5-43(27-30(3)15-16-31(4)28-43)35-23-21-34(22-24-35)41-44-40(33-11-7-6-8-12-33)45-42(46-41)39-26-25-36(32-19-17-29(2)18-20-32)37-13-9-10-14-38(37)39/h6-14,17-26,30-31H,5,15-16,27-28H2,1-4H3/t30-,31+,43?.
What are the key properties of 2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine?
2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 601.84 g/mol, XLogP of 11.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 174077842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).