(1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene

C30H25N — CID 100886473

IUPAC(1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene
SMILESc1ccc(C2=N[C@H](c3ccccc3)[C@H](c3ccccc3)[C@@H]3[C@H]2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C30H25N/c1-5-13-21(14-6-1)25-27-26(22-15-7-2-8-16-22)29(23-17-9-3-10-18-23)31-30(28(25)27)24-19-11-4-12-20-24/h1-20,25-29H/t25-,26+,27+,28+,29+/m0/s1
InChIKeyLQIKMZRQDPPRMZ-MMBNBZRISA-N
MW399.54 g/mol
LogP7.04
Rot. Bonds4

About (1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene

(1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene (PubChem CID 100886473) has the molecular formula C30H25N and a molecular weight of 399.54 g/mol. Its IUPAC name is (1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene
PubChem CID100886473
Molecular FormulaC30H25N
Molecular Weight399.54 g/mol
Exact Mass399.20
IUPAC Name(1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene
SMILESc1ccc(C2=N[C@H](c3ccccc3)[C@H](c3ccccc3)[C@@H]3[C@H]2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C30H25N/c1-5-13-21(14-6-1)25-27-26(22-15-7-2-8-16-22)29(23-17-9-3-10-18-23)31-30(28(25)27)24-19-11-4-12-20-24/h1-20,25-29H/t25-,26+,27+,28+,29+/m0/s1
InChIKeyLQIKMZRQDPPRMZ-MMBNBZRISA-N
XLogP7.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene with MolForge

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Related Compounds

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CID 102288914
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CID 102308578
ethane;2,4,5-triphenyl-4H-imidazole
CID 158444509
(4R,5R)-4,5-diphenyl-2-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 102576068
(2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 7230464
(4S,5S)-5-methyl-2,4-diphenyl-4,5-dihydro-1,3-oxazole
CID 13191729
trimethyl-[(1S,4R)-2,3,5-triphenyl-4-trimethylsilylcyclopent-2-en-1-yl]silane
CID 122210293
3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 12658911
(2S)-2-(4-fluorophenyl)-3-phenyl-2H-azirine
CID 138980263
(4S,5S)-1,2,4,5-tetraphenyl-4,5-dihydroimidazole
CID 139040757
2,4,5-triphenyl-5H-oxadiazole
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2,3-diphenylcyclopropan-1-ol
CID 15400659

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene?
The IUPAC name of (1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene (CID 100886473) is (1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for (1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene?
The canonical SMILES for (1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene is c1ccc(C2=N[C@H](c3ccccc3)[C@H](c3ccccc3)[C@@H]3[C@H]2[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene?
The InChIKey is LQIKMZRQDPPRMZ-MMBNBZRISA-N. The full InChI is InChI=1S/C30H25N/c1-5-13-21(14-6-1)25-27-26(22-15-7-2-8-16-22)29(23-17-9-3-10-18-23)31-30(28(25)27)24-19-11-4-12-20-24/h1-20,25-29H/t25-,26+,27+,28+,29+/m0/s1.
What are the key properties of (1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene?
(1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene has a molecular weight of 399.54 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 100886473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).