(2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine

C42H34Cl2N2 — CID 102343359

IUPAC(2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine
SMILESCc1ccc(C2C=C(c3ccccc3)N(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2c2ccccc2)cc1
InChIInChI=1S/C42H34Cl2N2/c1-30-17-19-32(20-18-30)40-29-39(31-11-5-2-6-12-31)45(37-13-7-3-8-14-37)41(33-21-25-35(43)26-22-33)42(34-23-27-36(44)28-24-34)46(40)38-15-9-4-10-16-38/h2-29,40-42H,1H3/t40?,41-,42-/m0/s1
InChIKeyOXMBAZVJSHHICW-RPBSHQSZSA-N
MW637.65 g/mol
LogP11.89
Rot. Bonds6

About (2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine

(2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine (PubChem CID 102343359) has the molecular formula C42H34Cl2N2 and a molecular weight of 637.65 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine
PubChem CID102343359
Molecular FormulaC42H34Cl2N2
Molecular Weight637.65 g/mol
Exact Mass636.21
IUPAC Name(2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine
SMILESCc1ccc(C2C=C(c3ccccc3)N(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2c2ccccc2)cc1
InChIInChI=1S/C42H34Cl2N2/c1-30-17-19-32(20-18-30)40-29-39(31-11-5-2-6-12-31)45(37-13-7-3-8-14-37)41(33-21-25-35(43)26-22-33)42(34-23-27-36(44)28-24-34)46(40)38-15-9-4-10-16-38/h2-29,40-42H,1H3/t40?,41-,42-/m0/s1
InChIKeyOXMBAZVJSHHICW-RPBSHQSZSA-N
XLogP11.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.65
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
2,5-bis(4-methoxyphenyl)-1,3-bis(4-methylphenyl)-2,3-dihydropyrrole
CID 90120132
1,2-bis(4-methylphenyl)-3,4-diphenyl-1,3-diazetidine
CID 101351201
(3S,4R)-4-(4-chlorophenyl)-1,3-diphenylazetidin-2-one
CID 71385795
1-chloro-4-methylbenzene;ethane;toluene
CID 159482529
2,5-bis(4-chlorophenyl)-4-methyl-3-(4-methylphenyl)-2,4-dihydroimidazole;2,5-bis(4-methoxyphenyl)-4-methyl-3-phenyl-2,4-dihydroimidazole;3-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-methyl-2-phenyl-2,4-dihydroimidazole;5-(4-methoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-phenyl-2,4-dihydroimidazole;4-methyl-2,3,5-triphenyl-2,4-dihydroimidazole
CID 159295723
3-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-2-phenyl-2,4-dihydroimidazole
CID 157432450
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 11842037
4-(4-chlorophenyl)-5-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4639162
(NZ)-4-methyl-N-[(4S)-4-(4-methylphenyl)-3,6-diphenyl-4H-1,3-oxazin-2-ylidene]benzenesulfonamide
CID 135008594
2-[4-[1,3-bis(4-methylphenyl)-2-[4-(2-trimethylsilylethynyl)phenyl]-2,3-dihydropyrrol-5-yl]phenyl]ethynyl-trimethylsilane
CID 141402840
3-(4-methylphenyl)-4,6-diphenyl-1,4-dihydropyrimidin-2-one
CID 609974

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine?
The IUPAC name of (2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine (CID 102343359) is (2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine.
What is the SMILES notation for (2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine?
The canonical SMILES for (2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine is Cc1ccc(C2C=C(c3ccccc3)N(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2c2ccccc2)cc1.
What is the InChIKey of (2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine?
The InChIKey is OXMBAZVJSHHICW-RPBSHQSZSA-N. The full InChI is InChI=1S/C42H34Cl2N2/c1-30-17-19-32(20-18-30)40-29-39(31-11-5-2-6-12-31)45(37-13-7-3-8-14-37)41(33-21-25-35(43)26-22-33)42(34-23-27-36(44)28-24-34)46(40)38-15-9-4-10-16-38/h2-29,40-42H,1H3/t40?,41-,42-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine?
(2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine has a molecular weight of 637.65 g/mol, XLogP of 11.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis(4-chlorophenyl)-5-(4-methylphenyl)-1,4,7-triphenyl-3,5-dihydro-2H-1,4-diazepine is sourced from PubChem (CID 102343359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).