12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole

C60H37N3S — CID 167193191

IUPAC12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc2c(c1)sc1ccc3c4ccccc4n(-c4ccc(-c5ccc(-c6cc(-n7c8ccccc8c8ccccc87)cc(-n7c8ccccc8c8ccccc87)c6)cc5)cc4)c3c12
InChIInChI=1S/C60H37N3S/c1-7-19-52-45(13-1)46-14-2-8-20-53(46)61(52)43-35-41(36-44(37-43)62-54-21-9-3-15-47(54)48-16-4-10-22-55(48)62)40-27-25-38(26-28-40)39-29-31-42(32-30-39)63-56-23-11-5-17-49(56)50-33-34-58-59(60(50)63)51-18-6-12-24-57(51)64-58/h1-37H
InChIKeyXQUSESVMVCXHKQ-UHFFFAOYSA-N
MW832.04 g/mol
LogP16.68
Rot. Bonds5

About 12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole

12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 167193191) has the molecular formula C60H37N3S and a molecular weight of 832.04 g/mol. Its IUPAC name is 12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID167193191
Molecular FormulaC60H37N3S
Molecular Weight832.04 g/mol
Exact Mass831.27
IUPAC Name12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc2c(c1)sc1ccc3c4ccccc4n(-c4ccc(-c5ccc(-c6cc(-n7c8ccccc8c8ccccc87)cc(-n7c8ccccc8c8ccccc87)c6)cc5)cc4)c3c12
InChIInChI=1S/C60H37N3S/c1-7-19-52-45(13-1)46-14-2-8-20-53(46)61(52)43-35-41(36-44(37-43)62-54-21-9-3-15-47(54)48-16-4-10-22-55(48)62)40-27-25-38(26-28-40)39-29-31-42(32-30-39)63-56-23-11-5-17-49(56)50-33-34-58-59(60(50)63)51-18-6-12-24-57(51)64-58/h1-37H
InChIKeyXQUSESVMVCXHKQ-UHFFFAOYSA-N
XLogP16.68
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.04
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 147976679
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
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-dibenzothiophen-2-yl-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598840
3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
CID 122466084
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 160586357
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
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
4-phenyl-18-(4-phenylphenyl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
CID 163823936

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 167193191) is 12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole is c1ccc2c(c1)sc1ccc3c4ccccc4n(-c4ccc(-c5ccc(-c6cc(-n7c8ccccc8c8ccccc87)cc(-n7c8ccccc8c8ccccc87)c6)cc5)cc4)c3c12.
What is the InChIKey of 12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is XQUSESVMVCXHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3S/c1-7-19-52-45(13-1)46-14-2-8-20-53(46)61(52)43-35-41(36-44(37-43)62-54-21-9-3-15-47(54)48-16-4-10-22-55(48)62)40-27-25-38(26-28-40)39-29-31-42(32-30-39)63-56-23-11-5-17-49(56)50-33-34-58-59(60(50)63)51-18-6-12-24-57(51)64-58/h1-37H.
What are the key properties of 12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 832.04 g/mol, XLogP of 16.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 167193191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).