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]

C43H39BN2 — CID 165165305

IUPAC9-(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]
SMILESCCc1ccc(N2c3cccc4c3B(c3cccc(C)c32)c2cccc3c2N4c2ccccc2C32C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C43H39BN2/c1-3-27-17-19-32(20-18-27)45-38-15-8-16-39-40(38)44(35-12-6-9-26(2)41(35)45)36-13-7-11-34-42(36)46(39)37-14-5-4-10-33(37)43(34)30-22-28-21-29(24-30)25-31(43)23-28/h4-20,28-31H,3,21-25H2,1-2H3
InChIKeyWUIIQKXNZFHOHZ-UHFFFAOYSA-N
MW594.61 g/mol
LogP8.70
Rot. Bonds2

About 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]

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] (PubChem CID 165165305) has the molecular formula C43H39BN2 and a molecular weight of 594.61 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name9-(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]
PubChem CID165165305
Molecular FormulaC43H39BN2
Molecular Weight594.61 g/mol
Exact Mass594.32
IUPAC Name9-(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]
SMILESCCc1ccc(N2c3cccc4c3B(c3cccc(C)c32)c2cccc3c2N4c2ccccc2C32C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C43H39BN2/c1-3-27-17-19-32(20-18-27)45-38-15-8-16-39-40(38)44(35-12-6-9-26(2)41(35)45)36-13-7-11-34-42(36)46(39)37-14-5-4-10-33(37)43(34)30-22-28-21-29(24-30)25-31(43)23-28/h4-20,28-31H,3,21-25H2,1-2H3
InChIKeyWUIIQKXNZFHOHZ-UHFFFAOYSA-N
XLogP8.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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] 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
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
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
12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-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 165165214
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
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
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
CID 165165371
CID 165165371
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
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
2,2-bis(2-methylphenyl)adamantane
CID 173019574

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CCc1ccc(N2c3cccc4c3B(c3cccc(C)c32)c2cccc3c2N4c2ccccc2C32C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 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]?
The InChIKey is WUIIQKXNZFHOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39BN2/c1-3-27-17-19-32(20-18-27)45-38-15-8-16-39-40(38)44(35-12-6-9-26(2)41(35)45)36-13-7-11-34-42(36)46(39)37-14-5-4-10-33(37)43(34)30-22-28-21-29(24-30)25-31(43)23-28/h4-20,28-31H,3,21-25H2,1-2H3.
What are the key properties of 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]?
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] has a molecular weight of 594.61 g/mol, XLogP of 8.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 165165305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).