3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole

C62H40N4OS2 — CID 121298728

IUPAC3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(N3c4ccc(-c5ccc6oc7ccc(-c8ccc9c(c8)C8Sc%10ccccc%10C8N9c8ccccc8)cc7c6c5)cc4C4Sc5ccccc5C43)n2)cc1
InChIInChI=1S/C62H40N4OS2/c1-4-14-37(15-5-1)50-36-51(38-16-6-2-7-17-38)64-62(63-50)66-53-29-25-40(35-49(53)61-59(66)45-21-11-13-23-57(45)69-61)42-27-31-55-47(33-42)46-32-41(26-30-54(46)67-55)39-24-28-52-48(34-39)60-58(44-20-10-12-22-56(44)68-60)65(52)43-18-8-3-9-19-43/h1-36,58-61H
InChIKeyKLTVPIFQSCWNLN-UHFFFAOYSA-N
MW921.16 g/mol
LogP17.12
Rot. Bonds6

About 3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole

3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole (PubChem CID 121298728) has the molecular formula C62H40N4OS2 and a molecular weight of 921.16 g/mol. Its IUPAC name is 3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole
PubChem CID121298728
Molecular FormulaC62H40N4OS2
Molecular Weight921.16 g/mol
Exact Mass920.26
IUPAC Name3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(N3c4ccc(-c5ccc6oc7ccc(-c8ccc9c(c8)C8Sc%10ccccc%10C8N9c8ccccc8)cc7c6c5)cc4C4Sc5ccccc5C43)n2)cc1
InChIInChI=1S/C62H40N4OS2/c1-4-14-37(15-5-1)50-36-51(38-16-6-2-7-17-38)64-62(63-50)66-53-29-25-40(35-49(53)61-59(66)45-21-11-13-23-57(45)69-61)42-27-31-55-47(33-42)46-32-41(26-30-54(46)67-55)39-24-28-52-48(34-39)60-58(44-20-10-12-22-56(44)68-60)65(52)43-18-8-3-9-19-43/h1-36,58-61H
InChIKeyKLTVPIFQSCWNLN-UHFFFAOYSA-N
XLogP17.12
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.16
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole (CID 121298728) is 3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole is c1ccc(-c2cc(-c3ccccc3)nc(N3c4ccc(-c5ccc6oc7ccc(-c8ccc9c(c8)C8Sc%10ccccc%10C8N9c8ccccc8)cc7c6c5)cc4C4Sc5ccccc5C43)n2)cc1.
What is the InChIKey of 3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole?
The InChIKey is KLTVPIFQSCWNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N4OS2/c1-4-14-37(15-5-1)50-36-51(38-16-6-2-7-17-38)64-62(63-50)66-53-29-25-40(35-49(53)61-59(66)45-21-11-13-23-57(45)69-61)42-27-31-55-47(33-42)46-32-41(26-30-54(46)67-55)39-24-28-52-48(34-39)60-58(44-20-10-12-22-56(44)68-60)65(52)43-18-8-3-9-19-43/h1-36,58-61H.
What are the key properties of 3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole?
3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole has a molecular weight of 921.16 g/mol, XLogP of 17.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzofuran-2-yl]-10-phenyl-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 121298728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).