2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene

C68H65BF2N5S2- — CID 57330669

IUPAC2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4cc(-c5cccs5)c5n4[B-](F)(F)N4C(=N5)C(c5cccs5)=CC4c4ccc(-c5ccc6c(c5)c5ccccc5n6CCCCCCCC)cc4)cc3)ccc21
InChIInChI=1S/C68H65BF2N5S2/c1-3-5-7-9-11-17-39-73-59-23-15-13-21-53(59)55-43-51(35-37-61(55)73)47-27-31-49(32-28-47)63-45-57(65-25-19-41-77-65)67-72-68-58(66-26-20-42-78-66)46-64(76(68)69(70,71)75(63)67)50-33-29-48(30-34-50)52-36-38-62-56(44-52)54-22-14-16-24-60(54)74(62)40-18-12-10-8-6-4-2/h13-16,19-38,41-46,63H,3-12,17-18,39-40H2,1-2H3/q-1
InChIKeyCKIZIPGWAUEWCM-UHFFFAOYSA-N
MW1065.24 g/mol
LogP20.62
Rot. Bonds20

About 2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene

2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene (PubChem CID 57330669) has the molecular formula C68H65BF2N5S2- and a molecular weight of 1065.24 g/mol. Its IUPAC name is 2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene.

Molecular Properties

Compound Name2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene
PubChem CID57330669
Molecular FormulaC68H65BF2N5S2-
Molecular Weight1065.24 g/mol
Exact Mass1064.47
IUPAC Name2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4cc(-c5cccs5)c5n4[B-](F)(F)N4C(=N5)C(c5cccs5)=CC4c4ccc(-c5ccc6c(c5)c5ccccc5n6CCCCCCCC)cc4)cc3)ccc21
InChIInChI=1S/C68H65BF2N5S2/c1-3-5-7-9-11-17-39-73-59-23-15-13-21-53(59)55-43-51(35-37-61(55)73)47-27-31-49(32-28-47)63-45-57(65-25-19-41-77-65)67-72-68-58(66-26-20-42-78-66)46-64(76(68)69(70,71)75(63)67)50-33-29-48(30-34-50)52-36-38-62-56(44-52)54-22-14-16-24-60(54)74(62)40-18-12-10-8-6-4-2/h13-16,19-38,41-46,63H,3-12,17-18,39-40H2,1-2H3/q-1
InChIKeyCKIZIPGWAUEWCM-UHFFFAOYSA-N
XLogP20.62
TPSA30.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.24
LogP ≤ 520.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene?
The IUPAC name of 2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene (CID 57330669) is 2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene.
What is the SMILES notation for 2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene?
The canonical SMILES for 2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene is CCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4cc(-c5cccs5)c5n4[B-](F)(F)N4C(=N5)C(c5cccs5)=CC4c4ccc(-c5ccc6c(c5)c5ccccc5n6CCCCCCCC)cc4)cc3)ccc21.
What is the InChIKey of 2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene?
The InChIKey is CKIZIPGWAUEWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H65BF2N5S2/c1-3-5-7-9-11-17-39-73-59-23-15-13-21-53(59)55-43-51(35-37-61(55)73)47-27-31-49(32-28-47)63-45-57(65-25-19-41-77-65)67-72-68-58(66-26-20-42-78-66)46-64(76(68)69(70,71)75(63)67)50-33-29-48(30-34-50)52-36-38-62-56(44-52)54-22-14-16-24-60(54)74(62)40-18-12-10-8-6-4-2/h13-16,19-38,41-46,63H,3-12,17-18,39-40H2,1-2H3/q-1.
What are the key properties of 2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene?
2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene has a molecular weight of 1065.24 g/mol, XLogP of 20.62, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,12-bis[4-(9-octylcarbazol-3-yl)phenyl]-6,10-dithiophen-2-yl-1,3,8-triaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene is sourced from PubChem (CID 57330669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).