(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

C50H40N4 — CID 121356042

IUPAC(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
SMILESNc1ccccc1N1C(c2ccccc2)[C@H]1Nc1ccc(-c2ccc3c(c2)C2(C=CC=CC2)N3c2ccccc2)cc1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C50H40N4/c51-44-24-11-12-25-47(44)53-48(36-18-7-2-8-19-36)49(53)52-45-28-26-38(33-42(45)40-21-15-20-37(32-40)35-16-5-1-6-17-35)39-27-29-46-43(34-39)50(30-13-4-14-31-50)54(46)41-22-9-3-10-23-41/h1-30,32-34,48-49,52H,31,51H2/t48?,49-,50?,53?/m0/s1
InChIKeyRPYVXNPJLDZGGT-JIDUBXFWSA-N
MW696.90 g/mol
LogP12.13
Rot. Bonds8

About (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

(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 (PubChem CID 121356042) has the molecular formula C50H40N4 and a molecular weight of 696.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121356042
Molecular FormulaC50H40N4
Molecular Weight696.90 g/mol
Exact Mass696.33
IUPAC Name(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
SMILESNc1ccccc1N1C(c2ccccc2)[C@H]1Nc1ccc(-c2ccc3c(c2)C2(C=CC=CC2)N3c2ccccc2)cc1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C50H40N4/c51-44-24-11-12-25-47(44)53-48(36-18-7-2-8-19-36)49(53)52-45-28-26-38(33-42(45)40-21-15-20-37(32-40)35-16-5-1-6-17-35)39-27-29-46-43(34-39)50(30-13-4-14-31-50)54(46)41-22-9-3-10-23-41/h1-30,32-34,48-49,52H,31,51H2/t48?,49-,50?,53?/m0/s1
InChIKeyRPYVXNPJLDZGGT-JIDUBXFWSA-N
XLogP12.13
TPSA44.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 512.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine
CID 121356848
(2S)-1-(2-aminophenyl)-N-(9,9-dimethyl-2-phenylfluoren-3-yl)-3-phenylaziridin-2-amine
CID 118449545
N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline
CID 121261992
4-[3-(2-aminophenyl)phenyl]-N-cyclohexa-1,5-dien-1-yl-2-phenylaniline
CID 144960504
3-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine
CID 121301760
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
3-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzene-1,2-diamine
CID 121301752
4-phenyl-2-(4-phenylphenyl)aniline
CID 153492708
2-[3-(2-aminophenyl)phenyl]aniline
CID 69336555
8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 172518441
2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline
CID 121343585
2-(2,4-diphenylphenyl)aniline
CID 163426287

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ccccc1N1C(c2ccccc2)[C@H]1Nc1ccc(-c2ccc3c(c2)C2(C=CC=CC2)N3c2ccccc2)cc1-c1cccc(-c2ccccc2)c1.
What is the InChIKey of (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?
The InChIKey is RPYVXNPJLDZGGT-JIDUBXFWSA-N. The full InChI is InChI=1S/C50H40N4/c51-44-24-11-12-25-47(44)53-48(36-18-7-2-8-19-36)49(53)52-45-28-26-38(33-42(45)40-21-15-20-37(32-40)35-16-5-1-6-17-35)39-27-29-46-43(34-39)50(30-13-4-14-31-50)54(46)41-22-9-3-10-23-41/h1-30,32-34,48-49,52H,31,51H2/t48?,49-,50?,53?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 696.90 g/mol, XLogP of 12.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121356042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).