7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine

C51H52B2N2O4 — CID 58113342

IUPAC7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine
SMILESCC1(C)c2cc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)ccc2-c2cc3c4ccccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C51H52B2N2O4/c1-47(2)43-30-38(28-29-39(43)41-31-42-40-18-14-15-19-45(40)55(46(42)32-44(41)47)35-16-12-11-13-17-35)54(36-24-20-33(21-25-36)52-56-48(3,4)49(5,6)57-52)37-26-22-34(23-27-37)53-58-50(7,8)51(9,10)59-53/h11-32H,1-10H3
InChIKeyZTUCQWKWLMUKLX-UHFFFAOYSA-N
MW778.61 g/mol
LogP11.16
Rot. Bonds6

About 7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine

7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine (PubChem CID 58113342) has the molecular formula C51H52B2N2O4 and a molecular weight of 778.61 g/mol. Its IUPAC name is 7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine.

Molecular Properties

Compound Name7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine
PubChem CID58113342
Molecular FormulaC51H52B2N2O4
Molecular Weight778.61 g/mol
Exact Mass778.41
IUPAC Name7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine
SMILESCC1(C)c2cc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)ccc2-c2cc3c4ccccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C51H52B2N2O4/c1-47(2)43-30-38(28-29-39(43)41-31-42-40-18-14-15-19-45(40)55(46(42)32-44(41)47)35-16-12-11-13-17-35)54(36-24-20-33(21-25-36)52-56-48(3,4)49(5,6)57-52)37-26-22-34(23-27-37)53-58-50(7,8)51(9,10)59-53/h11-32H,1-10H3
InChIKeyZTUCQWKWLMUKLX-UHFFFAOYSA-N
XLogP11.16
TPSA45.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.61
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine?
The IUPAC name of 7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine (CID 58113342) is 7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine.
What is the SMILES notation for 7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine?
The canonical SMILES for 7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine is CC1(C)c2cc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)ccc2-c2cc3c4ccccc4n(-c4ccccc4)c3cc21.
What is the InChIKey of 7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine?
The InChIKey is ZTUCQWKWLMUKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52B2N2O4/c1-47(2)43-30-38(28-29-39(43)41-31-42-40-18-14-15-19-45(40)55(46(42)32-44(41)47)35-16-12-11-13-17-35)54(36-24-20-33(21-25-36)52-56-48(3,4)49(5,6)57-52)37-26-22-34(23-27-37)53-58-50(7,8)51(9,10)59-53/h11-32H,1-10H3.
What are the key properties of 7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine?
7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine has a molecular weight of 778.61 g/mol, XLogP of 11.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine is sourced from PubChem (CID 58113342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).