4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline

C76H60BBrN4O2 — CID 158205260

IUPAC4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)cc1.CC1(C)OB(c2c3ccc4ccccc4c3cc3cccnc23)OC1(C)C.c1ccc(N(c2ccccc2)c2ccc(-c3c4ccc5ccccc5c4cc4cccnc34)cc2)cc1
InChIInChI=1S/C35H24N2.C23H22BNO2.C18H14BrN/c1-3-12-28(13-4-1)37(29-14-5-2-6-15-29)30-20-17-26(18-21-30)34-32-22-19-25-10-7-8-16-31(25)33(32)24-27-11-9-23-36-35(27)34;1-22(2)23(3,4)27-24(26-22)20-18-12-11-15-8-5-6-10-17(15)19(18)14-16-9-7-13-25-21(16)20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-24H;5-14H,1-4H3;1-14H
InChIKeyGBKNRZYBIHJNBC-UHFFFAOYSA-N
MW1152.06 g/mol
LogP20.44
Rot. Bonds8

About 4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline

4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline (PubChem CID 158205260) has the molecular formula C76H60BBrN4O2 and a molecular weight of 1152.06 g/mol. Its IUPAC name is 4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline.

Molecular Properties

Compound Name4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline
PubChem CID158205260
Molecular FormulaC76H60BBrN4O2
Molecular Weight1152.06 g/mol
Exact Mass1150.40
IUPAC Name4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)cc1.CC1(C)OB(c2c3ccc4ccccc4c3cc3cccnc23)OC1(C)C.c1ccc(N(c2ccccc2)c2ccc(-c3c4ccc5ccccc5c4cc4cccnc34)cc2)cc1
InChIInChI=1S/C35H24N2.C23H22BNO2.C18H14BrN/c1-3-12-28(13-4-1)37(29-14-5-2-6-15-29)30-20-17-26(18-21-30)34-32-22-19-25-10-7-8-16-31(25)33(32)24-27-11-9-23-36-35(27)34;1-22(2)23(3,4)27-24(26-22)20-18-12-11-15-8-5-6-10-17(15)19(18)14-16-9-7-13-25-21(16)20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-24H;5-14H,1-4H3;1-14H
InChIKeyGBKNRZYBIHJNBC-UHFFFAOYSA-N
XLogP20.44
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.06
LogP ≤ 520.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline with MolForge

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Related Compounds

8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158163663
6-Bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 158672924
4-Bromo-2-(trifluoromethyl)aniline;6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 160009468
4-(3-Bromophenyl)-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline
CID 160246527
Benzo[i]phenanthridinium,6'-(1,10-decanediyl)bis[12-amino-, dibromide
CID 54599640
Benzo[i]phenanthridinium,6'-(1,8-octanediyl)bis(12-amino, dibromide
CID 54600976
Benzo[i]phenanthridinium,6'-(1,9-nonanediyl)bis[12-amino-, dibromide
CID 54602190
Benzo[i]phenanthridinium,6'-(1,7-heptanediyl)bis[12-amino-, dibromide
CID 54607290
11-Methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene
CID 139185884
5-Phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline
CID 162398670
1-(4-Bromophenyl)-3-(6-quinolinyl)benzo[f]quinoline
CID 56692491
N,N-bis(2,5-dimethyl-4-quinolin-8-ylphenyl)-2,5-dimethyl-4-quinolin-8-ylaniline
CID 20720482

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline?
The IUPAC name of 4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline (CID 158205260) is 4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline.
What is the SMILES notation for 4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline?
The canonical SMILES for 4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline is Brc1ccc(N(c2ccccc2)c2ccccc2)cc1.CC1(C)OB(c2c3ccc4ccccc4c3cc3cccnc23)OC1(C)C.c1ccc(N(c2ccccc2)c2ccc(-c3c4ccc5ccccc5c4cc4cccnc34)cc2)cc1.
What is the InChIKey of 4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline?
The InChIKey is GBKNRZYBIHJNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2.C23H22BNO2.C18H14BrN/c1-3-12-28(13-4-1)37(29-14-5-2-6-15-29)30-20-17-26(18-21-30)34-32-22-19-25-10-7-8-16-31(25)33(32)24-27-11-9-23-36-35(27)34;1-22(2)23(3,4)27-24(26-22)20-18-12-11-15-8-5-6-10-17(15)19(18)14-16-9-7-13-25-21(16)20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-24H;5-14H,1-4H3;1-14H.
What are the key properties of 4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline?
4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline has a molecular weight of 1152.06 g/mol, XLogP of 20.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-diphenylaniline;4-naphtho[1,2-g]quinolin-7-yl-N,N-diphenylaniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-g]quinoline is sourced from PubChem (CID 158205260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).