1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene

C50H34N4O8 — CID 164575801

IUPAC1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
SMILESO=[N+]([O-])c1ccc(-c2ccc(C(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)C(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C50H34N4O8/c55-51(56)45-25-17-37(18-26-45)33-1-9-41(10-2-33)49(42-11-3-34(4-12-42)38-19-27-46(28-20-38)52(57)58)50(43-13-5-35(6-14-43)39-21-29-47(30-22-39)53(59)60)44-15-7-36(8-16-44)40-23-31-48(32-24-40)54(61)62/h1-32,49-50H
InChIKeySKHFMTODMNOWAN-UHFFFAOYSA-N
MW818.84 g/mol
LogP12.95
Rot. Bonds13

About 1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene

1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene (PubChem CID 164575801) has the molecular formula C50H34N4O8 and a molecular weight of 818.84 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
PubChem CID164575801
Molecular FormulaC50H34N4O8
Molecular Weight818.84 g/mol
Exact Mass818.24
IUPAC Name1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
SMILESO=[N+]([O-])c1ccc(-c2ccc(C(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)C(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C50H34N4O8/c55-51(56)45-25-17-37(18-26-45)33-1-9-41(10-2-33)49(42-11-3-34(4-12-42)38-19-27-46(28-20-38)52(57)58)50(43-13-5-35(6-14-43)39-21-29-47(30-22-39)53(59)60)44-15-7-36(8-16-44)40-23-31-48(32-24-40)54(61)62/h1-32,49-50H
InChIKeySKHFMTODMNOWAN-UHFFFAOYSA-N
XLogP12.95
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.84
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

bis(4-nitrophenyl)methanol
CID 12768612
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene
CID 5102756
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
sodium;4-nitrophenolate;dihydrate
CID 2735104
4-[3-(4-nitrophenyl)phenyl]-N,N-bis[4-[3-(4-nitrophenyl)phenyl]phenyl]aniline
CID 59757686
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
[nitrooxy-(4-nitrophenyl)methyl] nitrate
CID 15731305

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene?
The IUPAC name of 1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene (CID 164575801) is 1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene.
What is the SMILES notation for 1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene?
The canonical SMILES for 1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene is O=[N+]([O-])c1ccc(-c2ccc(C(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)C(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene?
The InChIKey is SKHFMTODMNOWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4O8/c55-51(56)45-25-17-37(18-26-45)33-1-9-41(10-2-33)49(42-11-3-34(4-12-42)38-19-27-46(28-20-38)52(57)58)50(43-13-5-35(6-14-43)39-21-29-47(30-22-39)53(59)60)44-15-7-36(8-16-44)40-23-31-48(32-24-40)54(61)62/h1-32,49-50H.
What are the key properties of 1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene?
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene has a molecular weight of 818.84 g/mol, XLogP of 12.95, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene is sourced from PubChem (CID 164575801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).