8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine

C66H40N4S2 — CID 87766447

IUPAC8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine
SMILESCc1ccc2c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccncc45)ccc3n(-c3ccc4sc5c(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cccc5c4c3)c2c1
InChIInChI=1S/C66H40N4S2/c1-39-24-27-50-53-34-41(52-36-44(37-55-56-38-67-31-30-64(56)72-66(52)55)70-59-22-8-4-16-48(59)49-17-5-9-23-60(49)70)25-28-61(53)69(62(50)32-39)43-26-29-63-54(35-43)51-19-11-18-45(65(51)71-63)40-12-10-13-42(33-40)68-57-20-6-2-14-46(57)47-15-3-7-21-58(47)68/h2-38H,1H3
InChIKeyVFFMFOHFQWPAFE-UHFFFAOYSA-N
MW953.21 g/mol
LogP18.75
Rot. Bonds5

About 8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine

8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine (PubChem CID 87766447) has the molecular formula C66H40N4S2 and a molecular weight of 953.21 g/mol. Its IUPAC name is 8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Name8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine
PubChem CID87766447
Molecular FormulaC66H40N4S2
Molecular Weight953.21 g/mol
Exact Mass952.27
IUPAC Name8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine
SMILESCc1ccc2c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccncc45)ccc3n(-c3ccc4sc5c(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cccc5c4c3)c2c1
InChIInChI=1S/C66H40N4S2/c1-39-24-27-50-53-34-41(52-36-44(37-55-56-38-67-31-30-64(56)72-66(52)55)70-59-22-8-4-16-48(59)49-17-5-9-23-60(49)70)25-28-61(53)69(62(50)32-39)43-26-29-63-54(35-43)51-19-11-18-45(65(51)71-63)40-12-10-13-42(33-40)68-57-20-6-2-14-46(57)47-15-3-7-21-58(47)68/h2-38H,1H3
InChIKeyVFFMFOHFQWPAFE-UHFFFAOYSA-N
XLogP18.75
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.21
LogP ≤ 518.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine (CID 87766447) is 8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine is Cc1ccc2c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccncc45)ccc3n(-c3ccc4sc5c(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cccc5c4c3)c2c1.
What is the InChIKey of 8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is VFFMFOHFQWPAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N4S2/c1-39-24-27-50-53-34-41(52-36-44(37-55-56-38-67-31-30-64(56)72-66(52)55)70-59-22-8-4-16-48(59)49-17-5-9-23-60(49)70)25-28-61(53)69(62(50)32-39)43-26-29-63-54(35-43)51-19-11-18-45(65(51)71-63)40-12-10-13-42(33-40)68-57-20-6-2-14-46(57)47-15-3-7-21-58(47)68/h2-38H,1H3.
What are the key properties of 8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine?
8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 953.21 g/mol, XLogP of 18.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-7-methylcarbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 87766447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).