5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]

C58H43BN2O — CID 165165231

IUPAC5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
SMILESc1ccc(-c2cccc(N3c4ccc(-c5cccc6c5oc5ccccc56)cc4B4c5cccc6c5N(c5ccccc5C65C6CC7CC(C6)CC5C7)c5cccc3c54)c2)cc1
InChIInChI=1S/C58H43BN2O/c1-2-12-37(13-3-1)38-14-8-15-42(33-38)60-51-27-26-39(43-17-9-18-45-44-16-4-7-25-54(44)62-57(43)45)34-49(51)59-48-21-10-20-47-56(48)61(53-24-11-23-52(60)55(53)59)50-22-6-5-19-46(50)58(47)40-29-35-28-36(31-40)32-41(58)30-35/h1-27,33-36,40-41H,28-32H2
InChIKeyZIFXTQWGTQHBFD-UHFFFAOYSA-N
MW794.81 g/mol
LogP13.06
Rot. Bonds3

About 5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]

5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] (PubChem CID 165165231) has the molecular formula C58H43BN2O and a molecular weight of 794.81 g/mol. Its IUPAC name is 5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane].

Molecular Properties

Compound Name5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
PubChem CID165165231
Molecular FormulaC58H43BN2O
Molecular Weight794.81 g/mol
Exact Mass794.35
IUPAC Name5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
SMILESc1ccc(-c2cccc(N3c4ccc(-c5cccc6c5oc5ccccc56)cc4B4c5cccc6c5N(c5ccccc5C65C6CC7CC(C6)CC5C7)c5cccc3c54)c2)cc1
InChIInChI=1S/C58H43BN2O/c1-2-12-37(13-3-1)38-14-8-15-42(33-38)60-51-27-26-39(43-17-9-18-45-44-16-4-7-25-54(44)62-57(43)45)34-49(51)59-48-21-10-20-47-56(48)61(53-24-11-23-52(60)55(53)59)50-22-6-5-19-46(50)58(47)40-29-35-28-36(31-40)32-41(58)30-35/h1-27,33-36,40-41H,28-32H2
InChIKeyZIFXTQWGTQHBFD-UHFFFAOYSA-N
XLogP13.06
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.81
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] with MolForge

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Related Compounds

4,18-di(dibenzofuran-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171736962
11-dibenzofuran-4-yl-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164941566
9-(3-tert-butylphenyl)-5-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165235
8,14-bis(4-dibenzofuran-4-yl-2,6-diphenylphenyl)-4,18-diphenyl-11-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171445837
17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 176635292
6-tert-butyl-9-(3-tert-butylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165215
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171736873
2-[4-(6'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]dibenzofuran
CID 168803731
11-dibenzofuran-4-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168727770
6-tert-butyl-9-(3-carbazol-9-ylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165276
8-phenyl-14-spiro[adamantane-2,9'-fluorene]-2'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171579464
12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine
CID 165165251

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?
The IUPAC name of 5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] (CID 165165231) is 5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane].
What is the SMILES notation for 5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?
The canonical SMILES for 5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] is c1ccc(-c2cccc(N3c4ccc(-c5cccc6c5oc5ccccc56)cc4B4c5cccc6c5N(c5ccccc5C65C6CC7CC(C6)CC5C7)c5cccc3c54)c2)cc1.
What is the InChIKey of 5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?
The InChIKey is ZIFXTQWGTQHBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43BN2O/c1-2-12-37(13-3-1)38-14-8-15-42(33-38)60-51-27-26-39(43-17-9-18-45-44-16-4-7-25-54(44)62-57(43)45)34-49(51)59-48-21-10-20-47-56(48)61(53-24-11-23-52(60)55(53)59)50-22-6-5-19-46(50)58(47)40-29-35-28-36(31-40)32-41(58)30-35/h1-27,33-36,40-41H,28-32H2.
What are the key properties of 5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?
5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] has a molecular weight of 794.81 g/mol, XLogP of 13.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] is sourced from PubChem (CID 165165231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).