2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole

C61H40N2S3 — CID 144624129

IUPAC2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole
SMILESC1=Cc2c(sc3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8sc9c(c8c7)C=CCC9)cc6)c6sc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)nc56)cc4)cc23)CC1
InChIInChI=1S/C61H40N2S3/c1-5-13-53-47(9-1)48-10-2-6-14-54(48)63(53)44-29-25-41(26-30-44)61-62-59-45(39-21-17-37(18-22-39)42-27-33-57-51(35-42)49-11-3-7-15-55(49)64-57)31-32-46(60(59)66-61)40-23-19-38(20-24-40)43-28-34-58-52(36-43)50-12-4-8-16-56(50)65-58/h1-6,9-14,17-36H,7-8,15-16H2
InChIKeyKUNMGPLMAWYKBS-UHFFFAOYSA-N
MW897.21 g/mol
LogP18.08
Rot. Bonds6

About 2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole

2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 144624129) has the molecular formula C61H40N2S3 and a molecular weight of 897.21 g/mol. Its IUPAC name is 2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole
PubChem CID144624129
Molecular FormulaC61H40N2S3
Molecular Weight897.21 g/mol
Exact Mass896.24
IUPAC Name2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole
SMILESC1=Cc2c(sc3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8sc9c(c8c7)C=CCC9)cc6)c6sc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)nc56)cc4)cc23)CC1
InChIInChI=1S/C61H40N2S3/c1-5-13-53-47(9-1)48-10-2-6-14-54(48)63(53)44-29-25-41(26-30-44)61-62-59-45(39-21-17-37(18-22-39)42-27-33-57-51(35-42)49-11-3-7-15-55(49)64-57)31-32-46(60(59)66-61)40-23-19-38(20-24-40)43-28-34-58-52(36-43)50-12-4-8-16-56(50)65-58/h1-6,9-14,17-36H,7-8,15-16H2
InChIKeyKUNMGPLMAWYKBS-UHFFFAOYSA-N
XLogP18.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.21
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-carbazol-9-ylphenyl)-2-dibenzothiophen-4-yl-4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3-benzothiazole
CID 147485381
7-(6,7-dihydrodibenzothiophen-2-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163755377
4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole
CID 121425864
5-(4-phenylphenyl)-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 144884862
2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454010
2-dibenzofuran-2-yl-4,7-bis[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole;2-dibenzofuran-4-yl-4,7-bis[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole;2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole
CID 162043532
2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454247
9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane
CID 144579259
3-[4-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N,N-diphenylaniline
CID 163478286
2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene
CID 89132816
9-[4-(5,6-dihydrotriphenylen-2-yl)phenyl]carbazole
CID 139337053
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole (CID 144624129) is 2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole is C1=Cc2c(sc3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8sc9c(c8c7)C=CCC9)cc6)c6sc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)nc56)cc4)cc23)CC1.
What is the InChIKey of 2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is KUNMGPLMAWYKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N2S3/c1-5-13-53-47(9-1)48-10-2-6-14-54(48)63(53)44-29-25-41(26-30-44)61-62-59-45(39-21-17-37(18-22-39)42-27-33-57-51(35-42)49-11-3-7-15-55(49)64-57)31-32-46(60(59)66-61)40-23-19-38(20-24-40)43-28-34-58-52(36-43)50-12-4-8-16-56(50)65-58/h1-6,9-14,17-36H,7-8,15-16H2.
What are the key properties of 2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole?
2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 897.21 g/mol, XLogP of 18.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 144624129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).