2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine

C39H33N3O2 — CID 71090901

IUPAC2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine
SMILESCN(C1=CC=C(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)C2CCC12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C39H33N3O2/c1-40(32-17-10-20-35(27-32)42(43)44)38-23-24-39(37-22-21-36(37)38)41(33-18-8-15-30(25-33)28-11-4-2-5-12-28)34-19-9-16-31(26-34)29-13-6-3-7-14-29/h2-20,23-27,36-37H,21-22H2,1H3
InChIKeyZYIYCCKISUPWKF-UHFFFAOYSA-N
MW575.71 g/mol
LogP10.01
Rot. Bonds8

About 2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine

2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine (PubChem CID 71090901) has the molecular formula C39H33N3O2 and a molecular weight of 575.71 g/mol. Its IUPAC name is 2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine
PubChem CID71090901
Molecular FormulaC39H33N3O2
Molecular Weight575.71 g/mol
Exact Mass575.26
IUPAC Name2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine
SMILESCN(C1=CC=C(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)C2CCC12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C39H33N3O2/c1-40(32-17-10-20-35(27-32)42(43)44)38-23-24-39(37-22-21-36(37)38)41(33-18-8-15-30(25-33)28-11-4-2-5-12-28)34-19-9-16-31(26-34)29-13-6-3-7-14-29/h2-20,23-27,36-37H,21-22H2,1H3
InChIKeyZYIYCCKISUPWKF-UHFFFAOYSA-N
XLogP10.01
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
CID 59431971
N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 159699120
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
CID 158367114
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CID 158057338
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CID 156536753
3-phenyl-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 126731391
N-methyl-4-nitro-N-phenylaniline
CID 11287619
N-methyl-N-(3-nitrophenyl)-2H-tetrazol-5-amine
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CID 119097534

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine?
The IUPAC name of 2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine (CID 71090901) is 2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine?
The canonical SMILES for 2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine is CN(C1=CC=C(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)C2CCC12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine?
The InChIKey is ZYIYCCKISUPWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O2/c1-40(32-17-10-20-35(27-32)42(43)44)38-23-24-39(37-22-21-36(37)38)41(33-18-8-15-30(25-33)28-11-4-2-5-12-28)34-19-9-16-31(26-34)29-13-6-3-7-14-29/h2-20,23-27,36-37H,21-22H2,1H3.
What are the key properties of 2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine?
2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine has a molecular weight of 575.71 g/mol, XLogP of 10.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(3-nitrophenyl)-5-N,5-N-bis(3-phenylphenyl)bicyclo[4.2.0]octa-2,4-diene-2,5-diamine is sourced from PubChem (CID 71090901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).