7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole

C76H43N5S3 — CID 144919691

IUPAC7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc2c(c1)sc1cc3c(cc12)c1ccccc1n3-c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)n2)cc1
InChIInChI=1S/C76H43N5S3/c1-7-19-64-50(13-1)56-37-59-53-16-4-10-22-70(53)82-73(59)41-67(56)79(64)47-31-25-44(26-32-47)62-40-63(45-27-33-48(34-28-45)80-65-20-8-2-14-51(65)57-38-60-54-17-5-11-23-71(54)83-74(60)42-68(57)80)78-76(77-62)46-29-35-49(36-30-46)81-66-21-9-3-15-52(66)58-39-61-55-18-6-12-24-72(55)84-75(61)43-69(58)81/h1-43H
InChIKeyKQXXQRKEPULZFD-UHFFFAOYSA-N
MW1122.42 g/mol
LogP21.87
Rot. Bonds6

About 7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole

7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 144919691) has the molecular formula C76H43N5S3 and a molecular weight of 1122.42 g/mol. Its IUPAC name is 7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
PubChem CID144919691
Molecular FormulaC76H43N5S3
Molecular Weight1122.42 g/mol
Exact Mass1121.27
IUPAC Name7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc2c(c1)sc1cc3c(cc12)c1ccccc1n3-c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)n2)cc1
InChIInChI=1S/C76H43N5S3/c1-7-19-64-50(13-1)56-37-59-53-16-4-10-22-70(53)82-73(59)41-67(56)79(64)47-31-25-44(26-32-47)62-40-63(45-27-33-48(34-28-45)80-65-20-8-2-14-51(65)57-38-60-54-17-5-11-23-71(54)83-74(60)42-68(57)80)78-76(77-62)46-29-35-49(36-30-46)81-66-21-9-3-15-52(66)58-39-61-55-18-6-12-24-72(55)84-75(61)43-69(58)81/h1-43H
InChIKeyKQXXQRKEPULZFD-UHFFFAOYSA-N
XLogP21.87
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.42
LogP ≤ 521.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole with MolForge

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Related Compounds

7-[3-[6-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126630806
16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene
CID 122466104
7-[4-[4-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126630835
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 157289534
11-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 118502936
3-dibenzothiophen-4-yl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;7-phenyl-10-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 158682512
11-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 161105091
7-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193195
9-carbazol-9-yl-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 155006788
3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 163774507
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 154946577

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole (CID 144919691) is 7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole is c1ccc2c(c1)sc1cc3c(cc12)c1ccccc1n3-c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)n2)cc1.
What is the InChIKey of 7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is KQXXQRKEPULZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H43N5S3/c1-7-19-64-50(13-1)56-37-59-53-16-4-10-22-70(53)82-73(59)41-67(56)79(64)47-31-25-44(26-32-47)62-40-63(45-27-33-48(34-28-45)80-65-20-8-2-14-51(65)57-38-60-54-17-5-11-23-71(54)83-74(60)42-68(57)80)78-76(77-62)46-29-35-49(36-30-46)81-66-21-9-3-15-52(66)58-39-61-55-18-6-12-24-72(55)84-75(61)43-69(58)81/h1-43H.
What are the key properties of 7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 1122.42 g/mol, XLogP of 21.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 144919691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).