(2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine

C45H39N3 — CID 121356848

IUPAC(2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine
SMILESC[C@@H]1C=C(c2ccc(N[C@@H]3C(c4ccccc4)N3c3ccccc3N)c(-c3ccc(-c4ccccc4)cc3)c2)C=C(c2ccccc2)C1
InChIInChI=1S/C45H39N3/c1-31-27-38(33-15-7-3-8-16-33)29-39(28-31)37-25-26-42(40(30-37)35-23-21-34(22-24-35)32-13-5-2-6-14-32)47-45-44(36-17-9-4-10-18-36)48(45)43-20-12-11-19-41(43)46/h2-26,28-31,44-45,47H,27,46H2,1H3/t31-,44?,45-,48?/m0/s1
InChIKeyNGCIGZUAXNFQBZ-JOSIUALLSA-N
MW621.83 g/mol
LogP11.11
Rot. Bonds8

About (2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine

(2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine (PubChem CID 121356848) has the molecular formula C45H39N3 and a molecular weight of 621.83 g/mol. Its IUPAC name is (2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine.

Molecular Properties

Compound Name(2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine
PubChem CID121356848
Molecular FormulaC45H39N3
Molecular Weight621.83 g/mol
Exact Mass621.31
IUPAC Name(2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine
SMILESC[C@@H]1C=C(c2ccc(N[C@@H]3C(c4ccccc4)N3c3ccccc3N)c(-c3ccc(-c4ccccc4)cc3)c2)C=C(c2ccccc2)C1
InChIInChI=1S/C45H39N3/c1-31-27-38(33-15-7-3-8-16-33)29-39(28-31)37-25-26-42(40(30-37)35-23-21-34(22-24-35)32-13-5-2-6-14-32)47-45-44(36-17-9-4-10-18-36)48(45)43-20-12-11-19-41(43)46/h2-26,28-31,44-45,47H,27,46H2,1H3/t31-,44?,45-,48?/m0/s1
InChIKeyNGCIGZUAXNFQBZ-JOSIUALLSA-N
XLogP11.11
TPSA41.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-aminophenyl)-N-(9,9-dimethyl-2-phenylfluoren-3-yl)-3-phenylaziridin-2-amine
CID 118449545
(2S)-1-(2-aminophenyl)-3-phenyl-N-[2-(3-phenylphenyl)-4-(7-phenylspiro[7-azabicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-cyclohexa-1,3-diene]-3-yl)phenyl]aziridin-2-amine
CID 121356042
5-methyl-1,3-diphenylcyclohexa-1,3-diene
CID 154531936
2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline
CID 118930721
3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile
CID 118895769
1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine
CID 121343998
2-(2,4-diphenylphenyl)aniline
CID 163426287
2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline
CID 83218413
4-phenyl-2-(4-phenylphenyl)aniline
CID 153492708
2-[4-amino-3-[4-amino-3-[4-amino-3-[4-amino-3-(4-amino-3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4-phenylaniline
CID 100933717
4-[3-(2-aminophenyl)phenyl]-N-cyclohexa-1,5-dien-1-yl-2-phenylaniline
CID 144960504
1-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)-3,6-diphenyl-[1]benzothiolo[2,3-c]pyridine
CID 163811467

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine?
The IUPAC name of (2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine (CID 121356848) is (2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine.
What is the SMILES notation for (2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine?
The canonical SMILES for (2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine is C[C@@H]1C=C(c2ccc(N[C@@H]3C(c4ccccc4)N3c3ccccc3N)c(-c3ccc(-c4ccccc4)cc3)c2)C=C(c2ccccc2)C1.
What is the InChIKey of (2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine?
The InChIKey is NGCIGZUAXNFQBZ-JOSIUALLSA-N. The full InChI is InChI=1S/C45H39N3/c1-31-27-38(33-15-7-3-8-16-33)29-39(28-31)37-25-26-42(40(30-37)35-23-21-34(22-24-35)32-13-5-2-6-14-32)47-45-44(36-17-9-4-10-18-36)48(45)43-20-12-11-19-41(43)46/h2-26,28-31,44-45,47H,27,46H2,1H3/t31-,44?,45-,48?/m0/s1.
What are the key properties of (2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine?
(2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine has a molecular weight of 621.83 g/mol, XLogP of 11.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine is sourced from PubChem (CID 121356848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).