2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine

C96H92N4S2 — CID 130303974

IUPAC2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine
SMILESCCCc1ccc(-c2ccc(N(c3cccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3)c3ccc4c(c3)sc3c5ccc(N(c6ccc(-c7ccc(CCC)cc7)cc6)c6cccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)c6)cc5sc43)cc2)cc1
InChIInChI=1S/C96H92N4S2/c1-15-19-61-25-29-63(30-26-61)65-33-41-71(42-34-65)97(73-21-17-23-75(57-73)99-85-49-37-67(93(3,4)5)53-81(85)82-54-68(94(6,7)8)38-50-86(82)99)77-45-47-79-89(59-77)101-92-80-48-46-78(60-90(80)102-91(79)92)98(72-43-35-66(36-44-72)64-31-27-62(20-16-2)28-32-64)74-22-18-24-76(58-74)100-87-51-39-69(95(9,10)11)55-83(87)84-56-70(96(12,13)14)40-52-88(84)100/h17-18,21-60H,15-16,19-20H2,1-14H3
InChIKeyANZUZQJXJMBQJX-UHFFFAOYSA-N
MW1365.95 g/mol
LogP28.83
Rot. Bonds14

About 2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine

2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine (PubChem CID 130303974) has the molecular formula C96H92N4S2 and a molecular weight of 1365.95 g/mol. Its IUPAC name is 2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine
PubChem CID130303974
Molecular FormulaC96H92N4S2
Molecular Weight1365.95 g/mol
Exact Mass1364.68
IUPAC Name2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine
SMILESCCCc1ccc(-c2ccc(N(c3cccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3)c3ccc4c(c3)sc3c5ccc(N(c6ccc(-c7ccc(CCC)cc7)cc6)c6cccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)c6)cc5sc43)cc2)cc1
InChIInChI=1S/C96H92N4S2/c1-15-19-61-25-29-63(30-26-61)65-33-41-71(42-34-65)97(73-21-17-23-75(57-73)99-85-49-37-67(93(3,4)5)53-81(85)82-54-68(94(6,7)8)38-50-86(82)99)77-45-47-79-89(59-77)101-92-80-48-46-78(60-90(80)102-91(79)92)98(72-43-35-66(36-44-72)64-31-27-62(20-16-2)28-32-64)74-22-18-24-76(58-74)100-87-51-39-69(95(9,10)11)55-83(87)84-56-70(96(12,13)14)40-52-88(84)100/h17-18,21-60H,15-16,19-20H2,1-14H3
InChIKeyANZUZQJXJMBQJX-UHFFFAOYSA-N
XLogP28.83
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001365.95
LogP ≤ 528.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine with MolForge

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Related Compounds

3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
CID 175173187
3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline
CID 118038099
1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 59816003
N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine
CID 90050788
N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline
CID 144587937
4-N-[6-tert-butyl-9-(4-phenylphenyl)carbazol-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59844233
4-(4-carbazol-9-ylphenyl)-N-[4-[4-(N-[4-(4-carbazol-9-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline;N-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-[4-(N-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]anilino)phenyl]-N-phenylaniline;N-[4-(3,6-diethylcarbazol-9-yl)phenyl]-4-[4-(N-[4-(3,6-diethylcarbazol-9-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 160593676
N-[4-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-dibenzothiophen-4-yldibenzothiophen-4-amine
CID 140711508
9-(3-tert-butylphenyl)-3-[9-(3-tert-butylphenyl)carbazol-3-yl]carbazole;9-(4-tert-butylphenyl)-3-[9-(4-tert-butylphenyl)carbazol-3-yl]carbazole;N,N-diphenyl-3-[3-[9-[3-(N-phenylanilino)phenyl]carbazol-3-yl]carbazol-9-yl]aniline;N,N-diphenyl-4-[3-[9-[4-(N-phenylanilino)phenyl]carbazol-3-yl]carbazol-9-yl]aniline
CID 161395896
9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 59844640
N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 87401325
N-(4-tert-butylphenyl)-4-[4-[3-[4-[3-(4-ethylphenyl)propyl]phenyl]-5,8-diphenylindolo[3,2-b]carbazol-11-yl]phenyl]-N-phenylaniline
CID 142369886

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine?
The IUPAC name of 2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine (CID 130303974) is 2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine is CCCc1ccc(-c2ccc(N(c3cccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3)c3ccc4c(c3)sc3c5ccc(N(c6ccc(-c7ccc(CCC)cc7)cc6)c6cccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)c6)cc5sc43)cc2)cc1.
What is the InChIKey of 2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine?
The InChIKey is ANZUZQJXJMBQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H92N4S2/c1-15-19-61-25-29-63(30-26-61)65-33-41-71(42-34-65)97(73-21-17-23-75(57-73)99-85-49-37-67(93(3,4)5)53-81(85)82-54-68(94(6,7)8)38-50-86(82)99)77-45-47-79-89(59-77)101-92-80-48-46-78(60-90(80)102-91(79)92)98(72-43-35-66(36-44-72)64-31-27-62(20-16-2)28-32-64)74-22-18-24-76(58-74)100-87-51-39-69(95(9,10)11)55-83(87)84-56-70(96(12,13)14)40-52-88(84)100/h17-18,21-60H,15-16,19-20H2,1-14H3.
What are the key properties of 2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine?
2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine has a molecular weight of 1365.95 g/mol, XLogP of 28.83, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine is sourced from PubChem (CID 130303974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).