5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole

C52H30N4S2 — CID 118939041

IUPAC5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1cc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)ncn2)cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1
InChIInChI=1S/C52H30N4S2/c1-5-19-43-39(17-1)49-45(25-23-37-35-15-3-7-21-47(35)57-51(37)49)55(43)33-13-9-11-31(27-33)41-29-42(54-30-53-41)32-12-10-14-34(28-32)56-44-20-6-2-18-40(44)50-46(56)26-24-38-36-16-4-8-22-48(36)58-52(38)50/h1-30H
InChIKeyRCOIZXYADYJICQ-UHFFFAOYSA-N
MW774.97 g/mol
LogP14.74
Rot. Bonds4

About 5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 118939041) has the molecular formula C52H30N4S2 and a molecular weight of 774.97 g/mol. Its IUPAC name is 5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID118939041
Molecular FormulaC52H30N4S2
Molecular Weight774.97 g/mol
Exact Mass774.19
IUPAC Name5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1cc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)ncn2)cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1
InChIInChI=1S/C52H30N4S2/c1-5-19-43-39(17-1)49-45(25-23-37-35-15-3-7-21-47(35)57-51(37)49)55(43)33-13-9-11-31(27-33)41-29-42(54-30-53-41)32-12-10-14-34(28-32)56-44-20-6-2-18-40(44)50-46(56)26-24-38-36-16-4-8-22-48(36)58-52(38)50/h1-30H
InChIKeyRCOIZXYADYJICQ-UHFFFAOYSA-N
XLogP14.74
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154692
5-[3-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154538
4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyridine-2-carbonitrile
CID 146543016
5-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
CID 146543874
9-[3-(3-carbazol-9-ylphenyl)phenyl]-20-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 139575247
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
5-(3-methylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 121339080
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 171402662
5-[3-[3-[5-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole;5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole;7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 161249350
19-phenyl-15-[3-(4-phenylquinolin-2-yl)phenyl]-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 129141877
5-[3-[2-dibenzothiophen-1-yl-6-(3-phenylphenyl)-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154571

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 118939041) is 5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole is c1cc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)ncn2)cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1.
What is the InChIKey of 5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is RCOIZXYADYJICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4S2/c1-5-19-43-39(17-1)49-45(25-23-37-35-15-3-7-21-47(35)57-51(37)49)55(43)33-13-9-11-31(27-33)41-29-42(54-30-53-41)32-12-10-14-34(28-32)56-44-20-6-2-18-40(44)50-46(56)26-24-38-36-16-4-8-22-48(36)58-52(38)50/h1-30H.
What are the key properties of 5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 774.97 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 118939041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).