8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine

C57H31F5N4S2 — CID 137471506

IUPAC8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine
SMILESFc1c(F)c(F)c(N(c2ccc3c(c2)sc2c3c3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3n2-c2ccc3ccccc3c2)c2cc3ccccc3cn2)c(F)c1F
InChIInChI=1S/C57H31F5N4S2/c58-51-52(59)54(61)56(55(62)53(51)60)66(49-27-34-12-6-7-13-35(34)31-63-49)40-21-24-43-48(30-40)68-57-50(43)42-23-20-39(29-45(42)65(57)37-19-18-32-10-4-5-11-33(32)26-37)64(36-14-2-1-3-15-36)38-22-25-47-44(28-38)41-16-8-9-17-46(41)67-47/h1-31H
InChIKeyROYIVSAIPBEDHG-UHFFFAOYSA-N
MW931.03 g/mol
LogP17.70
Rot. Bonds7

About 8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine

8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine (PubChem CID 137471506) has the molecular formula C57H31F5N4S2 and a molecular weight of 931.03 g/mol. Its IUPAC name is 8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine.

Molecular Properties

Compound Name8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine
PubChem CID137471506
Molecular FormulaC57H31F5N4S2
Molecular Weight931.03 g/mol
Exact Mass930.19
IUPAC Name8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine
SMILESFc1c(F)c(F)c(N(c2ccc3c(c2)sc2c3c3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3n2-c2ccc3ccccc3c2)c2cc3ccccc3cn2)c(F)c1F
InChIInChI=1S/C57H31F5N4S2/c58-51-52(59)54(61)56(55(62)53(51)60)66(49-27-34-12-6-7-13-35(34)31-63-49)40-21-24-43-48(30-40)68-57-50(43)42-23-20-39(29-45(42)65(57)37-19-18-32-10-4-5-11-33(32)26-37)64(36-14-2-1-3-15-36)38-22-25-47-44(28-38)41-16-8-9-17-46(41)67-47/h1-31H
InChIKeyROYIVSAIPBEDHG-UHFFFAOYSA-N
XLogP17.70
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.03
LogP ≤ 517.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine?
The IUPAC name of 8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine (CID 137471506) is 8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine.
What is the SMILES notation for 8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine?
The canonical SMILES for 8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine is Fc1c(F)c(F)c(N(c2ccc3c(c2)sc2c3c3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3n2-c2ccc3ccccc3c2)c2cc3ccccc3cn2)c(F)c1F.
What is the InChIKey of 8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine?
The InChIKey is ROYIVSAIPBEDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H31F5N4S2/c58-51-52(59)54(61)56(55(62)53(51)60)66(49-27-34-12-6-7-13-35(34)31-63-49)40-21-24-43-48(30-40)68-57-50(43)42-23-20-39(29-45(42)65(57)37-19-18-32-10-4-5-11-33(32)26-37)64(36-14-2-1-3-15-36)38-22-25-47-44(28-38)41-16-8-9-17-46(41)67-47/h1-31H.
What are the key properties of 8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine?
8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine has a molecular weight of 931.03 g/mol, XLogP of 17.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-dibenzothiophen-2-yl-3-N-isoquinolin-3-yl-6-naphthalen-2-yl-3-N-(2,3,4,5,6-pentafluorophenyl)-8-N-phenyl-[1]benzothiolo[2,3-b]indole-3,8-diamine is sourced from PubChem (CID 137471506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).