N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene

C84H77N3S2 — CID 145272985

IUPACN-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene
SMILESC=C/C=C\C.CC.CC.CC.Cc1ccccc1.c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5ccc6c(c5)c5cc7c(cc5n6-c5ccccc5)sc5ccccc57)cc4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C66H43N3S2.C7H8.C5H8.3C2H6/c1-4-14-44(15-5-1)45-24-30-51(31-25-45)68(54-36-38-57-55-20-10-12-22-63(55)70-65(57)41-54)52-34-28-47(29-35-52)46-26-32-50(33-27-46)67(48-16-6-2-7-17-48)53-37-39-61-58(40-53)59-42-60-56-21-11-13-23-64(56)71-66(60)43-62(59)69(61)49-18-8-3-9-19-49;1-7-5-3-2-4-6-7;1-3-5-4-2;3*1-2/h1-43H;2-6H,1H3;3-5H,1H2,2H3;3*1-2H3/b;;5-4-;;;
InChIKeyXPTRVELBENNBPY-SXUNGLMFSA-N
MW1192.69 g/mol
LogP26.62
Rot. Bonds10

About N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene

N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene (PubChem CID 145272985) has the molecular formula C84H77N3S2 and a molecular weight of 1192.69 g/mol. Its IUPAC name is N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene.

Molecular Properties

Compound NameN-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene
PubChem CID145272985
Molecular FormulaC84H77N3S2
Molecular Weight1192.69 g/mol
Exact Mass1191.56
IUPAC NameN-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene
SMILESC=C/C=C\C.CC.CC.CC.Cc1ccccc1.c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5ccc6c(c5)c5cc7c(cc5n6-c5ccccc5)sc5ccccc57)cc4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C66H43N3S2.C7H8.C5H8.3C2H6/c1-4-14-44(15-5-1)45-24-30-51(31-25-45)68(54-36-38-57-55-20-10-12-22-63(55)70-65(57)41-54)52-34-28-47(29-35-52)46-26-32-50(33-27-46)67(48-16-6-2-7-17-48)53-37-39-61-58(40-53)59-42-60-56-21-11-13-23-64(56)71-66(60)43-62(59)69(61)49-18-8-3-9-19-49;1-7-5-3-2-4-6-7;1-3-5-4-2;3*1-2/h1-43H;2-6H,1H3;3-5H,1H2,2H3;3*1-2H3/b;;5-4-;;;
InChIKeyXPTRVELBENNBPY-SXUNGLMFSA-N
XLogP26.62
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001192.69
LogP ≤ 526.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene with MolForge

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Related Compounds

3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene
CID 145448362
N-[4-[3-(6,9-diphenylcarbazol-2-yl)phenyl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 118505638
1-N,4-N-di(dibenzothiophen-2-yl)-2-methyl-4-N-phenyl-1-N-(3-phenylphenyl)benzene-1,4-diamine;(3Z)-penta-1,3-diene;toluene
CID 145169929
methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 159257159
N-[3-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 129085131
3-N-(8-dibenzothiophen-3-yldibenzothiophen-3-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine;3-N-dibenzothiophen-2-yl-1-N,1-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]benzene-1,3-diamine;1-N,1-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]-3-N-(4-phenylphenyl)benzene-1,3-diamine;1-N,3-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 157137830
6-N-[7-(N-naphthalen-1-ylanilino)dibenzothiophen-2-yl]-2-N,2-N,9-triphenyl-6-N-(4-phenylphenyl)carbazole-2,6-diamine
CID 129194367
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 155396635
3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 158726355
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine
CID 158224330
N,5-diphenyl-N-[4-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-c]carbazol-2-amine;N-phenyl-N-(4-phenylphenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-7-amine
CID 163596548
N-dibenzothiophen-2-yl-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-2-amine
CID 70808743

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene?
The IUPAC name of N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene (CID 145272985) is N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene.
What is the SMILES notation for N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene?
The canonical SMILES for N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene is C=C/C=C\C.CC.CC.CC.Cc1ccccc1.c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5ccc6c(c5)c5cc7c(cc5n6-c5ccccc5)sc5ccccc57)cc4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1.
What is the InChIKey of N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene?
The InChIKey is XPTRVELBENNBPY-SXUNGLMFSA-N. The full InChI is InChI=1S/C66H43N3S2.C7H8.C5H8.3C2H6/c1-4-14-44(15-5-1)45-24-30-51(31-25-45)68(54-36-38-57-55-20-10-12-22-63(55)70-65(57)41-54)52-34-28-47(29-35-52)46-26-32-50(33-27-46)67(48-16-6-2-7-17-48)53-37-39-61-58(40-53)59-42-60-56-21-11-13-23-64(56)71-66(60)43-62(59)69(61)49-18-8-3-9-19-49;1-7-5-3-2-4-6-7;1-3-5-4-2;3*1-2/h1-43H;2-6H,1H3;3-5H,1H2,2H3;3*1-2H3/b;;5-4-;;;.
What are the key properties of N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene?
N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene has a molecular weight of 1192.69 g/mol, XLogP of 26.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene is sourced from PubChem (CID 145272985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).