2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine

C76H58N4 — CID 59754908

IUPAC2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine
SMILESCc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc3c(ccc4cc(N(c5ccc(C)cc5)c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)ccc43)c2)cc1
InChIInChI=1S/C76H58N4/c1-55-23-37-67(38-24-55)79(71-45-33-59(34-46-71)57-29-41-69(42-30-57)77(63-15-7-3-8-16-63)64-17-9-4-10-18-64)73-49-51-75-61(53-73)27-28-62-54-74(50-52-76(62)75)80(68-39-25-56(2)26-40-68)72-47-35-60(36-48-72)58-31-43-70(44-32-58)78(65-19-11-5-12-20-65)66-21-13-6-14-22-66/h3-54H,1-2H3
InChIKeyBFPJXHSXVIOIBI-UHFFFAOYSA-N
MW1027.33 g/mol
LogP21.82
Rot. Bonds14

About 2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine

2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine (PubChem CID 59754908) has the molecular formula C76H58N4 and a molecular weight of 1027.33 g/mol. Its IUPAC name is 2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine
PubChem CID59754908
Molecular FormulaC76H58N4
Molecular Weight1027.33 g/mol
Exact Mass1026.47
IUPAC Name2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine
SMILESCc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc3c(ccc4cc(N(c5ccc(C)cc5)c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)ccc43)c2)cc1
InChIInChI=1S/C76H58N4/c1-55-23-37-67(38-24-55)79(71-45-33-59(34-46-71)57-29-41-69(42-30-57)77(63-15-7-3-8-16-63)64-17-9-4-10-18-64)73-49-51-75-61(53-73)27-28-62-54-74(50-52-76(62)75)80(68-39-25-56(2)26-40-68)72-47-35-60(36-48-72)58-31-43-70(44-32-58)78(65-19-11-5-12-20-65)66-21-13-6-14-22-66/h3-54H,1-2H3
InChIKeyBFPJXHSXVIOIBI-UHFFFAOYSA-N
XLogP21.82
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.33
LogP ≤ 521.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754854
2-N,7-N-diphenyl-7-N-(4-phenylphenyl)-2-N-[7-(N-(4-phenylphenyl)anilino)phenanthren-2-yl]phenanthrene-2,7-diamine
CID 59754872
N-[4-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 142369334
1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine
CID 121338013
7,14-bis(4-methylphenyl)-3-N,10-N-dinaphthalen-2-yl-3-N,10-N-diphenylnaphtho[1,2-b]phenanthrene-3,10-diamine
CID 118912626
4-methyl-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenylnaphthalene-2,6-diamine
CID 71210599
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
N,N-bis(4-phenylphenyl)chrysen-2-amine
CID 164748030
N-[4-[3,5-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-[3,5-bis[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline
CID 159992995

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine (CID 59754908) is 2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine is Cc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc3c(ccc4cc(N(c5ccc(C)cc5)c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)ccc43)c2)cc1.
What is the InChIKey of 2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine?
The InChIKey is BFPJXHSXVIOIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H58N4/c1-55-23-37-67(38-24-55)79(71-45-33-59(34-46-71)57-29-41-69(42-30-57)77(63-15-7-3-8-16-63)64-17-9-4-10-18-64)73-49-51-75-61(53-73)27-28-62-54-74(50-52-76(62)75)80(68-39-25-56(2)26-40-68)72-47-35-60(36-48-72)58-31-43-70(44-32-58)78(65-19-11-5-12-20-65)66-21-13-6-14-22-66/h3-54H,1-2H3.
What are the key properties of 2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine?
2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine has a molecular weight of 1027.33 g/mol, XLogP of 21.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine is sourced from PubChem (CID 59754908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).