9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine

C62H64B2FN3O4 — CID 164737690

IUPAC9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
SMILESCC1(C)OB(c2ccc(N(c3ccc4c(c3)CCCC4)c3ccc4c(c3)c3cc(N(c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)c5ccc6c(c5)CCCC6)ccc3n4-c3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C62H64B2FN3O4/c1-59(2)60(3,4)70-63(69-59)45-19-27-48(28-20-45)66(51-25-17-41-13-9-11-15-43(41)37-51)53-33-35-57-55(39-53)56-40-54(34-36-58(56)68(57)50-31-23-47(65)24-32-50)67(52-26-18-42-14-10-12-16-44(42)38-52)49-29-21-46(22-30-49)64-71-61(5,6)62(7,8)72-64/h17-40H,9-16H2,1-8H3
InChIKeyYGSIXEKFGMHXNL-UHFFFAOYSA-N
MW955.83 g/mol
LogP14.22
Rot. Bonds9

About 9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine

9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (PubChem CID 164737690) has the molecular formula C62H64B2FN3O4 and a molecular weight of 955.83 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine.

Molecular Properties

Compound Name9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
PubChem CID164737690
Molecular FormulaC62H64B2FN3O4
Molecular Weight955.83 g/mol
Exact Mass955.51
IUPAC Name9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
SMILESCC1(C)OB(c2ccc(N(c3ccc4c(c3)CCCC4)c3ccc4c(c3)c3cc(N(c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)c5ccc6c(c5)CCCC6)ccc3n4-c3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C62H64B2FN3O4/c1-59(2)60(3,4)70-63(69-59)45-19-27-48(28-20-45)66(51-25-17-41-13-9-11-15-43(41)37-51)53-33-35-57-55(39-53)56-40-54(34-36-58(56)68(57)50-31-23-47(65)24-32-50)67(52-26-18-42-14-10-12-16-44(42)38-52)49-29-21-46(22-30-49)64-71-61(5,6)62(7,8)72-64/h17-40H,9-16H2,1-8H3
InChIKeyYGSIXEKFGMHXNL-UHFFFAOYSA-N
XLogP14.22
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.83
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine with MolForge

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Related Compounds

9-n-Octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 11318555
9-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole
CID 11850073
9-Phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 12177223
4,4'-Bis(9-carbazolyl)-2,2'-dimethylbiphenyl
CID 22020378
9-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole
CID 58690899
9-Phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 57415695
9-Phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9H-carbazole
CID 58340519
9,9'-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-phenylene)bis(9H-carbazole)
CID 59372091
9-Phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 59858738
9-([1,1'-Biphenyl]-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 71100131
3,9-Diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 71143518
(9-(Naphthalen-2-yl)-9H-carbazol-3-yl)boronic Acid (contains varying amounts of Anhydride)
CID 77231484

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine?
The IUPAC name of 9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (CID 164737690) is 9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine.
What is the SMILES notation for 9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine?
The canonical SMILES for 9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine is CC1(C)OB(c2ccc(N(c3ccc4c(c3)CCCC4)c3ccc4c(c3)c3cc(N(c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)c5ccc6c(c5)CCCC6)ccc3n4-c3ccc(F)cc3)cc2)OC1(C)C.
What is the InChIKey of 9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine?
The InChIKey is YGSIXEKFGMHXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64B2FN3O4/c1-59(2)60(3,4)70-63(69-59)45-19-27-48(28-20-45)66(51-25-17-41-13-9-11-15-43(41)37-51)53-33-35-57-55(39-53)56-40-54(34-36-58(56)68(57)50-31-23-47(65)24-32-50)67(52-26-18-42-14-10-12-16-44(42)38-52)49-29-21-46(22-30-49)64-71-61(5,6)62(7,8)72-64/h17-40H,9-16H2,1-8H3.
What are the key properties of 9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine?
9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine has a molecular weight of 955.83 g/mol, XLogP of 14.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-3-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine is sourced from PubChem (CID 164737690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).