4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine

C86H166Br2N2 — CID 159848569

IUPAC4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)c1cc(Br)c(Br)cc1N(CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C86H166Br2N2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-89(78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)85-81-83(87)84(88)82-86(85)90(79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h81-82H,5-80H2,1-4H3
InChIKeyNPQAXFGIRKBAEK-UHFFFAOYSA-N
MW1388.10 g/mol
LogP32.99
Rot. Bonds78

About 4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine

4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine (PubChem CID 159848569) has the molecular formula C86H166Br2N2 and a molecular weight of 1388.10 g/mol. Its IUPAC name is 4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine
PubChem CID159848569
Molecular FormulaC86H166Br2N2
Molecular Weight1388.10 g/mol
Exact Mass1385.14
IUPAC Name4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)c1cc(Br)c(Br)cc1N(CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C86H166Br2N2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-89(78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)85-81-83(87)84(88)82-86(85)90(79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h81-82H,5-80H2,1-4H3
InChIKeyNPQAXFGIRKBAEK-UHFFFAOYSA-N
XLogP32.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds78
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001388.10
LogP ≤ 532.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine with MolForge

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Related Compounds

2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine
CID 150613789
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
2,4-difluoro-N-hexyl-N-nonylaniline
CID 22637380
2-(dioctadecylamino)phenol
CID 67178725
4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine
CID 155149115
2-chloro-N,N-dihexylaniline
CID 139723528
3-(4-bromo-2-fluoro-N-hexylanilino)propanenitrile
CID 146003966
3-N,3-N-dioctadecylbenzene-1,3,5-triamine
CID 71347082
2-methoxy-N,N-di(pentadecyl)aniline
CID 139723453
N,N-dihexyl-2-methoxyaniline
CID 59373144
2-N-nonyl-2-N-propylbenzene-1,2-diamine
CID 63532032
4-N-[4-[4-(dihexylamino)-N-[4-(dihexylamino)-3-methoxyphenyl]-3-methoxyanilino]phenyl]-4-N-[4-(dihexylamino)-3-methoxyphenyl]-1-N,1-N-dihexyl-2-methoxybenzene-1,4-diamine
CID 58862545

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine?
The IUPAC name of 4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine (CID 159848569) is 4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine.
What is the SMILES notation for 4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine?
The canonical SMILES for 4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine is CCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)c1cc(Br)c(Br)cc1N(CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine?
The InChIKey is NPQAXFGIRKBAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H166Br2N2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-89(78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)85-81-83(87)84(88)82-86(85)90(79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h81-82H,5-80H2,1-4H3.
What are the key properties of 4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine?
4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine has a molecular weight of 1388.10 g/mol, XLogP of 32.99, 78 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine is sourced from PubChem (CID 159848569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).