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

C63H59B2F2N3O4 — CID 164737686

IUPAC9-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4ccc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4c4cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc43)cc21
InChIInChI=1S/C63H59B2F2N3O4/c1-59(2)55-14-12-11-13-51(55)52-34-31-50(39-56(52)59)70-57-35-32-48(68(46-27-19-42(66)20-28-46)44-23-15-40(16-24-44)64-71-60(3,4)61(5,6)72-64)37-53(57)54-38-49(33-36-58(54)70)69(47-29-21-43(67)22-30-47)45-25-17-41(18-26-45)65-73-62(7,8)63(9,10)74-65/h11-39H,1-10H3
InChIKeyXJESZRCZCCWDTN-UHFFFAOYSA-N
MW981.80 g/mol
LogP14.91
Rot. Bonds9

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

9-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (PubChem CID 164737686) has the molecular formula C63H59B2F2N3O4 and a molecular weight of 981.80 g/mol. Its IUPAC name is 9-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-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-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
PubChem CID164737686
Molecular FormulaC63H59B2F2N3O4
Molecular Weight981.80 g/mol
Exact Mass981.47
IUPAC Name9-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4ccc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4c4cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc43)cc21
InChIInChI=1S/C63H59B2F2N3O4/c1-59(2)55-14-12-11-13-51(55)52-34-31-50(39-56(52)59)70-57-35-32-48(68(46-27-19-42(66)20-28-46)44-23-15-40(16-24-44)64-71-60(3,4)61(5,6)72-64)37-53(57)54-38-49(33-36-58(54)70)69(47-29-21-43(67)22-30-47)45-25-17-41(18-26-45)65-73-62(7,8)63(9,10)74-65/h11-39H,1-10H3
InChIKeyXJESZRCZCCWDTN-UHFFFAOYSA-N
XLogP14.91
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.80
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-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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Frequently Asked Questions

What is the IUPAC name of 9-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-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-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (CID 164737686) is 9-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-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-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-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-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-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)c2ccccc2-c2ccc(-n3c4ccc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4c4cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc43)cc21.
What is the InChIKey of 9-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-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 XJESZRCZCCWDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59B2F2N3O4/c1-59(2)55-14-12-11-13-51(55)52-34-31-50(39-56(52)59)70-57-35-32-48(68(46-27-19-42(66)20-28-46)44-23-15-40(16-24-44)64-71-60(3,4)61(5,6)72-64)37-53(57)54-38-49(33-36-58(54)70)69(47-29-21-43(67)22-30-47)45-25-17-41(18-26-45)65-73-62(7,8)63(9,10)74-65/h11-39H,1-10H3.
What are the key properties of 9-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine?
9-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-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 981.80 g/mol, XLogP of 14.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9,9-dimethylfluoren-2-yl)-3-N,6-N-bis(4-fluorophenyl)-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 164737686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).