4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline

C54H34Br2N6 — CID 139262953

IUPAC4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline
SMILESBrc1cnc2c(c1)c1nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3nc1c1cc(Br)cnc12
InChIInChI=1S/C54H34Br2N6/c55-37-31-47-49(57-33-37)50-48(32-38(56)34-58-50)54-53(47)59-51-45(35-21-25-43(26-22-35)61(39-13-5-1-6-14-39)40-15-7-2-8-16-40)29-30-46(52(51)60-54)36-23-27-44(28-24-36)62(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-34H
InChIKeyNBDKLESFXBTDIE-UHFFFAOYSA-N
MW926.72 g/mol
LogP15.68
Rot. Bonds8

About 4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline

4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline (PubChem CID 139262953) has the molecular formula C54H34Br2N6 and a molecular weight of 926.72 g/mol. Its IUPAC name is 4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline
PubChem CID139262953
Molecular FormulaC54H34Br2N6
Molecular Weight926.72 g/mol
Exact Mass924.12
IUPAC Name4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline
SMILESBrc1cnc2c(c1)c1nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3nc1c1cc(Br)cnc12
InChIInChI=1S/C54H34Br2N6/c55-37-31-47-49(57-33-37)50-48(32-38(56)34-58-50)54-53(47)59-51-45(35-21-25-43(26-22-35)61(39-13-5-1-6-14-39)40-15-7-2-8-16-40)29-30-46(52(51)60-54)36-23-27-44(28-24-36)62(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-34H
InChIKeyNBDKLESFXBTDIE-UHFFFAOYSA-N
XLogP15.68
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.72
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Eilatine
CID 149352
Pyrazino[2,3-f][1,10]phenanthroline
CID 11765072
2,12,15-Triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene
CID 46209728
5,10-Bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
CID 166629241
Dipyridophenazine
CID 3081616
bis(2,2'-bipyridyl)(dipyrido(3,2-alpha-2',3'-c)phenazine)ruthenium (II)
CID 3081615
Tetrapyrido(3,2-a:2',3'-c:3'',2''-h:2''',3'''-j)phenazine
CID 11977410
tris(4,7-diphenyl-1,10-phenanthroline)-rhodium (III)
CID 11979749
Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium (II)
CID 11979786
11-Fluoro-dipyrido[3,2-a:2',3'-c]phenazine
CID 46855717
11,12-Difluorodipyrido[3,2-a:2',3'-c]phenazine
CID 78350446
1,10-Diphenyl-5,6-dihydropyrazino[1,2,3,4-lmn]-1,10-phenanthrolinediium
CID 3927921

Frequently Asked Questions

What is the IUPAC name of 4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline (CID 139262953) is 4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline is Brc1cnc2c(c1)c1nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3nc1c1cc(Br)cnc12.
What is the InChIKey of 4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline?
The InChIKey is NBDKLESFXBTDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34Br2N6/c55-37-31-47-49(57-33-37)50-48(32-38(56)34-58-50)54-53(47)59-51-45(35-21-25-43(26-22-35)61(39-13-5-1-6-14-39)40-15-7-2-8-16-40)29-30-46(52(51)60-54)36-23-27-44(28-24-36)62(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-34H.
What are the key properties of 4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline?
4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline has a molecular weight of 926.72 g/mol, XLogP of 15.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,7-dibromo-10-[4-(N-phenylanilino)phenyl]quinoxalino[3,2-f][1,10]phenanthrolin-13-yl]-N,N-diphenylaniline is sourced from PubChem (CID 139262953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).