12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole

C48H28N2S2 — CID 167192716

IUPAC12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1cc(-c2cccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c2)cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C48H28N2S2/c1-5-19-39-33(15-1)35-23-25-43-45(37-17-3-7-21-41(37)51-43)47(35)49(39)31-13-9-11-29(27-31)30-12-10-14-32(28-30)50-40-20-6-2-16-34(40)36-24-26-44-46(48(36)50)38-18-4-8-22-42(38)52-44/h1-28H
InChIKeyKDYSDAAPZGVCKE-UHFFFAOYSA-N
MW696.90 g/mol
LogP14.28
Rot. Bonds3

About 12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole

12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 167192716) has the molecular formula C48H28N2S2 and a molecular weight of 696.90 g/mol. Its IUPAC name is 12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID167192716
Molecular FormulaC48H28N2S2
Molecular Weight696.90 g/mol
Exact Mass696.17
IUPAC Name12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1cc(-c2cccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c2)cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C48H28N2S2/c1-5-19-39-33(15-1)35-23-25-43-45(37-17-3-7-21-41(37)51-43)47(35)49(39)31-13-9-11-29(27-31)30-12-10-14-32(28-30)50-40-20-6-2-16-34(40)36-24-26-44-46(48(36)50)38-18-4-8-22-42(38)52-44/h1-28H
InChIKeyKDYSDAAPZGVCKE-UHFFFAOYSA-N
XLogP14.28
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[3-[4-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-6-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[6-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-2-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 158286176
5-(3-dibenzothiophen-2-ylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 118504656
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
12-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 154946600
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
12-phenyl-5-[3-[8-[8-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-2-yl]phenyl]indolo[3,2-c]carbazole
CID 118041194
12-dibenzothiophen-2-yl-5-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 171414705

Frequently Asked Questions

What is the IUPAC name of 12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 167192716) is 12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole is c1cc(-c2cccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c2)cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1.
What is the InChIKey of 12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is KDYSDAAPZGVCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2S2/c1-5-19-39-33(15-1)35-23-25-43-45(37-17-3-7-21-41(37)51-43)47(35)49(39)31-13-9-11-29(27-31)30-12-10-14-32(28-30)50-40-20-6-2-16-34(40)36-24-26-44-46(48(36)50)38-18-4-8-22-42(38)52-44/h1-28H.
What are the key properties of 12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 696.90 g/mol, XLogP of 14.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 167192716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).