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]

C48H49BN2 — CID 165165215

IUPAC6-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]
SMILESCC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cccc5c4N(c4ccccc4C54C5CC6CC(C5)CC4C6)c4cccc2c43)c1
InChIInChI=1S/C48H49BN2/c1-46(2,3)31-12-9-13-35(27-31)50-41-18-11-19-42-44(41)49(38-21-20-32(28-43(38)50)47(4,5)6)39-16-10-15-37-45(39)51(42)40-17-8-7-14-36(40)48(37)33-23-29-22-30(25-33)26-34(48)24-29/h7-21,27-30,33-34H,22-26H2,1-6H3
InChIKeyIWBOACJIGTWJRS-UHFFFAOYSA-N
MW664.75 g/mol
LogP10.42
Rot. Bonds1

About 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]

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] (PubChem CID 165165215) has the molecular formula C48H49BN2 and a molecular weight of 664.75 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name6-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]
PubChem CID165165215
Molecular FormulaC48H49BN2
Molecular Weight664.75 g/mol
Exact Mass664.40
IUPAC Name6-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]
SMILESCC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cccc5c4N(c4ccccc4C54C5CC6CC(C5)CC4C6)c4cccc2c43)c1
InChIInChI=1S/C48H49BN2/c1-46(2,3)31-12-9-13-35(27-31)50-41-18-11-19-42-44(41)49(38-21-20-32(28-43(38)50)47(4,5)6)39-16-10-15-37-45(39)51(42)40-17-8-7-14-36(40)48(37)33-23-29-22-30(25-33)26-34(48)24-29/h7-21,27-30,33-34H,22-26H2,1-6H3
InChIKeyIWBOACJIGTWJRS-UHFFFAOYSA-N
XLogP10.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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] with MolForge

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Related Compounds

9-(3-tert-butylphenyl)-6-ethylspiro[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 165165367
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
9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165346
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
5-tert-butyl-9-(2-methylphenyl)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 165165319
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
11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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 153315681
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
9-(4-ethylphenyl)-7-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 165165305
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
5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 164715244
25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
CID 163452947

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cccc5c4N(c4ccccc4C54C5CC6CC(C5)CC4C6)c4cccc2c43)c1.
What is the InChIKey of 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]?
The InChIKey is IWBOACJIGTWJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49BN2/c1-46(2,3)31-12-9-13-35(27-31)50-41-18-11-19-42-44(41)49(38-21-20-32(28-43(38)50)47(4,5)6)39-16-10-15-37-45(39)51(42)40-17-8-7-14-36(40)48(37)33-23-29-22-30(25-33)26-34(48)24-29/h7-21,27-30,33-34H,22-26H2,1-6H3.
What are the key properties of 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]?
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] has a molecular weight of 664.75 g/mol, XLogP of 10.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 165165215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).