4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline

C98H87N15 — CID 123149998

IUPAC4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline
SMILESCC(C)(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c2n1)[NH+](CCCCn1nnc2c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nn(CC(C)(C)C)nc4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c21)[N-]3
InChIInChI=1S/C98H87N15/c1-97(2,3)67-108-101-89-85(69-49-57-81(58-50-69)110(73-33-15-7-16-34-73)74-35-17-8-18-36-74)93-95(87(91(89)103-108)71-53-61-83(62-54-71)112(77-41-23-11-24-42-77)78-43-25-12-26-44-78)107(105-99-93)66-32-31-65-106-96-88(72-55-63-84(64-56-72)113(79-45-27-13-28-46-79)80-47-29-14-30-48-80)92-90(102-109(104-92)68-98(4,5)6)86(94(96)100-106)70-51-59-82(60-52-70)111(75-37-19-9-20-38-75)76-39-21-10-22-40-76/h7-30,33-64,106H,31-32,65-68H2,1-6H3
InChIKeyCBWKLMTUXVPCLH-UHFFFAOYSA-N
MW1474.88 g/mol
LogP24.49
Rot. Bonds23

About 4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline

4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline (PubChem CID 123149998) has the molecular formula C98H87N15 and a molecular weight of 1474.88 g/mol. Its IUPAC name is 4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline
PubChem CID123149998
Molecular FormulaC98H87N15
Molecular Weight1474.88 g/mol
Exact Mass1473.73
IUPAC Name4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline
SMILESCC(C)(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c2n1)[NH+](CCCCn1nnc2c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nn(CC(C)(C)C)nc4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c21)[N-]3
InChIInChI=1S/C98H87N15/c1-97(2,3)67-108-101-89-85(69-49-57-81(58-50-69)110(73-33-15-7-16-34-73)74-35-17-8-18-36-74)93-95(87(91(89)103-108)71-53-61-83(62-54-71)112(77-41-23-11-24-42-77)78-43-25-12-26-44-78)107(105-99-93)66-32-31-65-106-96-88(72-55-63-84(64-56-72)113(79-45-27-13-28-46-79)80-47-29-14-30-48-80)92-90(102-109(104-92)68-98(4,5)6)86(94(96)100-106)70-51-59-82(60-52-70)111(75-37-19-9-20-38-75)76-39-21-10-22-40-76/h7-30,33-64,106H,31-32,65-68H2,1-6H3
InChIKeyCBWKLMTUXVPCLH-UHFFFAOYSA-N
XLogP24.49
TPSA123.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001474.88
LogP ≤ 524.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline with MolForge

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Related Compounds

4-[7-benzyl-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
CID 136509643
4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline
CID 144663946
N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine
CID 137283485
4-[2,6-bis(2-ethylhexyl)-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
CID 140829073
4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline
CID 163415718
4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine
CID 134292217
4-[2,6-bis[3-(3,5-difluorophenoxy)-2,2-bis[(3,5-difluorophenoxy)methyl]propyl]-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
CID 121472987
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
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-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline
CID 134292107

Frequently Asked Questions

What is the IUPAC name of 4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline (CID 123149998) is 4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline is CC(C)(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c2n1)[NH+](CCCCn1nnc2c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nn(CC(C)(C)C)nc4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c21)[N-]3.
What is the InChIKey of 4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline?
The InChIKey is CBWKLMTUXVPCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H87N15/c1-97(2,3)67-108-101-89-85(69-49-57-81(58-50-69)110(73-33-15-7-16-34-73)74-35-17-8-18-36-74)93-95(87(91(89)103-108)71-53-61-83(62-54-71)112(77-41-23-11-24-42-77)78-43-25-12-26-44-78)107(105-99-93)66-32-31-65-106-96-88(72-55-63-84(64-56-72)113(79-45-27-13-28-46-79)80-47-29-14-30-48-80)92-90(102-109(104-92)68-98(4,5)6)86(94(96)100-106)70-51-59-82(60-52-70)111(75-37-19-9-20-38-75)76-39-21-10-22-40-76/h7-30,33-64,106H,31-32,65-68H2,1-6H3.
What are the key properties of 4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline?
4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline has a molecular weight of 1474.88 g/mol, XLogP of 24.49, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 123149998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).