4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline

C118H103N4+ — CID 59356186

IUPAC4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline
SMILESCCCCC(CC)C[N+]1(CC(CC)CCCC)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3n4-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)cc3)cc21
InChIInChI=1S/C118H103N4/c1-5-9-38-84(7-3)82-122(83-85(8-4)39-10-6-2)111-80-96(87-60-70-103(71-61-87)120(100-54-34-18-35-55-100)101-56-36-19-37-57-101)64-74-105(111)106-75-65-97(81-112(106)122)95-67-77-110-108(79-95)107-78-94(86-58-68-102(69-59-86)119(98-50-30-16-31-51-98)99-52-32-17-33-53-99)66-76-109(107)121(110)104-72-62-93(63-73-104)118-116(91-46-26-14-27-47-91)114(89-42-22-12-23-43-89)113(88-40-20-11-21-41-88)115(90-44-24-13-25-45-90)117(118)92-48-28-15-29-49-92/h11-37,40-81,84-85H,5-10,38-39,82-83H2,1-4H3/q+1
InChIKeyCPCSWFAHYUHVBG-UHFFFAOYSA-N
MW1577.15 g/mol
LogP33.78
Rot. Bonds28

About 4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline

4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline (PubChem CID 59356186) has the molecular formula C118H103N4+ and a molecular weight of 1577.15 g/mol. Its IUPAC name is 4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline
PubChem CID59356186
Molecular FormulaC118H103N4+
Molecular Weight1577.15 g/mol
Exact Mass1575.82
IUPAC Name4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline
SMILESCCCCC(CC)C[N+]1(CC(CC)CCCC)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3n4-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)cc3)cc21
InChIInChI=1S/C118H103N4/c1-5-9-38-84(7-3)82-122(83-85(8-4)39-10-6-2)111-80-96(87-60-70-103(71-61-87)120(100-54-34-18-35-55-100)101-56-36-19-37-57-101)64-74-105(111)106-75-65-97(81-112(106)122)95-67-77-110-108(79-95)107-78-94(86-58-68-102(69-59-86)119(98-50-30-16-31-51-98)99-52-32-17-33-53-99)66-76-109(107)121(110)104-72-62-93(63-73-104)118-116(91-46-26-14-27-47-91)114(89-42-22-12-23-43-89)113(88-40-20-11-21-41-88)115(90-44-24-13-25-45-90)117(118)92-48-28-15-29-49-92/h11-37,40-81,84-85H,5-10,38-39,82-83H2,1-4H3/q+1
InChIKeyCPCSWFAHYUHVBG-UHFFFAOYSA-N
XLogP33.78
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001577.15
LogP ≤ 533.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline with MolForge

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Related Compounds

4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline
CID 59356177
N-phenyl-4-(4-phenylphenyl)-N-[4-[6-phenyl-9-[4-(4-phenylphenyl)phenyl]carbazol-3-yl]phenyl]aniline
CID 122524703
N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121312844
4-[9-[4-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]-2,5-bis(2-ethylhexyl)phenyl]-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline
CID 101423790
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150
1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 59816026
N-[4-[3,6-bis(2-phenylphenyl)carbazol-9-yl]phenyl]-N-phenyl-4-(10-phenylanthracen-9-yl)aniline;N-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 158286296
N-[4-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-(4-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]aniline
CID 121312772
4-N-[4-[2-methyl-5-[2-methyl-3-phenyl-1-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]indol-5-yl]-3-phenylindol-1-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59184297
4-[2-methyl-5-[2-methyl-3-phenyl-1-[4-(N-phenylanilino)phenyl]indol-5-yl]-3-phenylindol-1-yl]-N,N-diphenylaniline
CID 59184241
N-[4-[3-(6,9-diphenylcarbazol-3-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59470021
4-[6-[4-(4-butan-2-ylphenyl)phenyl]-9-(4-propan-2-ylphenyl)carbazol-3-yl]-N,N-diphenylaniline;N-[4-[6-[4-(4-butan-2-ylphenyl)phenyl]-9-(4-propan-2-ylphenyl)carbazol-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161492117

Frequently Asked Questions

What is the IUPAC name of 4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline (CID 59356186) is 4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline is CCCCC(CC)C[N+]1(CC(CC)CCCC)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3n4-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)cc3)cc21.
What is the InChIKey of 4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline?
The InChIKey is CPCSWFAHYUHVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H103N4/c1-5-9-38-84(7-3)82-122(83-85(8-4)39-10-6-2)111-80-96(87-60-70-103(71-61-87)120(100-54-34-18-35-55-100)101-56-36-19-37-57-101)64-74-105(111)106-75-65-97(81-112(106)122)95-67-77-110-108(79-95)107-78-94(86-58-68-102(69-59-86)119(98-50-30-16-31-51-98)99-52-32-17-33-53-99)66-76-109(107)121(110)104-72-62-93(63-73-104)118-116(91-46-26-14-27-47-91)114(89-42-22-12-23-43-89)113(88-40-20-11-21-41-88)115(90-44-24-13-25-45-90)117(118)92-48-28-15-29-49-92/h11-37,40-81,84-85H,5-10,38-39,82-83H2,1-4H3/q+1.
What are the key properties of 4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline?
4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline has a molecular weight of 1577.15 g/mol, XLogP of 33.78, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[9,9-bis(2-ethylhexyl)-7-[4-(N-phenylanilino)phenyl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline is sourced from PubChem (CID 59356186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).