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

C60H55B2F2N3O4 — CID 164737741

IUPAC3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-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(c3ccc(F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc3n4-c3cccc(-c4ccccc4)c3)cc2)OC1(C)C
InChIInChI=1S/C60H55B2F2N3O4/c1-57(2)58(3,4)69-61(68-57)42-17-25-46(26-18-42)65(48-29-21-44(63)22-30-48)51-33-35-55-53(38-51)54-39-52(34-36-56(54)67(55)50-16-12-15-41(37-50)40-13-10-9-11-14-40)66(49-31-23-45(64)24-32-49)47-27-19-43(20-28-47)62-70-59(5,6)60(7,8)71-62/h9-39H,1-8H3
InChIKeyLQYXRCUBBNMSEC-UHFFFAOYSA-N
MW941.74 g/mol
LogP14.27
Rot. Bonds10

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

3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (PubChem CID 164737741) has the molecular formula C60H55B2F2N3O4 and a molecular weight of 941.74 g/mol. Its IUPAC name is 3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-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 Name3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
PubChem CID164737741
Molecular FormulaC60H55B2F2N3O4
Molecular Weight941.74 g/mol
Exact Mass941.43
IUPAC Name3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-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(c3ccc(F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc3n4-c3cccc(-c4ccccc4)c3)cc2)OC1(C)C
InChIInChI=1S/C60H55B2F2N3O4/c1-57(2)58(3,4)69-61(68-57)42-17-25-46(26-18-42)65(48-29-21-44(63)22-30-48)51-33-35-55-53(38-51)54-39-52(34-36-56(54)67(55)50-16-12-15-41(37-50)40-13-10-9-11-14-40)66(49-31-23-45(64)24-32-49)47-27-19-43(20-28-47)62-70-59(5,6)60(7,8)71-62/h9-39H,1-8H3
InChIKeyLQYXRCUBBNMSEC-UHFFFAOYSA-N
XLogP14.27
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.74
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-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 3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (CID 164737741) is 3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-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 3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-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 3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-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(c3ccc(F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc3n4-c3cccc(-c4ccccc4)c3)cc2)OC1(C)C.
What is the InChIKey of 3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-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 LQYXRCUBBNMSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55B2F2N3O4/c1-57(2)58(3,4)69-61(68-57)42-17-25-46(26-18-42)65(48-29-21-44(63)22-30-48)51-33-35-55-53(38-51)54-39-52(34-36-56(54)67(55)50-16-12-15-41(37-50)40-13-10-9-11-14-40)66(49-31-23-45(64)24-32-49)47-27-19-43(20-28-47)62-70-59(5,6)60(7,8)71-62/h9-39H,1-8H3.
What are the key properties of 3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine?
3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-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 941.74 g/mol, XLogP of 14.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-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 164737741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).