9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine

C55H35N3S2 — CID 171455896

IUPAC9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6cc7nc(-c8ccccc8)sc7cc6c5c4)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1
InChIInChI=1S/C55H35N3S2/c1-4-12-36(13-5-1)37-20-25-42(26-21-37)57(44-29-30-51-46(33-44)45-18-10-11-19-50(45)58(51)41-16-8-3-9-17-41)43-27-22-38(23-28-43)40-24-31-52-47(32-40)48-34-54-49(35-53(48)59-52)56-55(60-54)39-14-6-2-7-15-39/h1-35H
InChIKeyCJVUSPUHTQXBMI-UHFFFAOYSA-N
MW802.04 g/mol
LogP16.23
Rot. Bonds7

About 9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine

9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine (PubChem CID 171455896) has the molecular formula C55H35N3S2 and a molecular weight of 802.04 g/mol. Its IUPAC name is 9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine.

Molecular Properties

Compound Name9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine
PubChem CID171455896
Molecular FormulaC55H35N3S2
Molecular Weight802.04 g/mol
Exact Mass801.23
IUPAC Name9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6cc7nc(-c8ccccc8)sc7cc6c5c4)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1
InChIInChI=1S/C55H35N3S2/c1-4-12-36(13-5-1)37-20-25-42(26-21-37)57(44-29-30-51-46(33-44)45-18-10-11-19-50(45)58(51)41-16-8-3-9-17-41)43-27-22-38(23-28-43)40-24-31-52-47(32-40)48-34-54-49(35-53(48)59-52)56-55(60-54)39-14-6-2-7-15-39/h1-35H
InChIKeyCJVUSPUHTQXBMI-UHFFFAOYSA-N
XLogP16.23
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.04
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine
CID 126585577
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-3-amine
CID 70808761
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
7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
CID 170267406
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-3-yl-9-phenylcarbazol-3-amine
CID 168809750
N,9-diphenyl-N-[3-phenyl-4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-6-yl)phenyl]carbazol-3-amine
CID 167129643
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 129222113
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 167277542
N-[4-[3-(6,9-diphenylcarbazol-2-yl)phenyl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 118505638
N-(4-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90351069
N-(4-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline
CID 90077208
6-N,16-N-bis(4-methylphenyl)-6-N,16-N-bis[9-(4-methylphenyl)carbazol-3-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-6,16-diamine
CID 58501326

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine?
The IUPAC name of 9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine (CID 171455896) is 9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine.
What is the SMILES notation for 9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine?
The canonical SMILES for 9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6cc7nc(-c8ccccc8)sc7cc6c5c4)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.
What is the InChIKey of 9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine?
The InChIKey is CJVUSPUHTQXBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3S2/c1-4-12-36(13-5-1)37-20-25-42(26-21-37)57(44-29-30-51-46(33-44)45-18-10-11-19-50(45)58(51)41-16-8-3-9-17-41)43-27-22-38(23-28-43)40-24-31-52-47(32-40)48-34-54-49(35-53(48)59-52)56-55(60-54)39-14-6-2-7-15-39/h1-35H.
What are the key properties of 9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine?
9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine has a molecular weight of 802.04 g/mol, XLogP of 16.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine is sourced from PubChem (CID 171455896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).