15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]

C43H33BN2 — CID 171720517

IUPAC15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]
SMILESc1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)C2(CC3CCC2C3)c2ccccc2-5)cc1
InChIInChI=1S/C43H33BN2/c1-3-12-30(13-4-1)45-38-19-10-9-18-36(38)44-37-25-33-32-16-7-8-17-34(32)43(27-28-22-23-29(43)24-28)35(33)26-41(37)46(31-14-5-2-6-15-31)40-21-11-20-39(45)42(40)44/h1-21,25-26,28-29H,22-24,27H2
InChIKeyCRUNCUDLKPMUOS-UHFFFAOYSA-N
MW588.56 g/mol
LogP8.86
Rot. Bonds2

About 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]

15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane] (PubChem CID 171720517) has the molecular formula C43H33BN2 and a molecular weight of 588.56 g/mol. Its IUPAC name is 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]
PubChem CID171720517
Molecular FormulaC43H33BN2
Molecular Weight588.56 g/mol
Exact Mass588.27
IUPAC Name15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]
SMILESc1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)C2(CC3CCC2C3)c2ccccc2-5)cc1
InChIInChI=1S/C43H33BN2/c1-3-12-30(13-4-1)45-38-19-10-9-18-36(38)44-37-25-33-32-16-7-8-17-34(32)43(27-28-22-23-29(43)24-28)35(33)26-41(37)46(31-14-5-2-6-15-31)40-21-11-20-39(45)42(40)44/h1-21,25-26,28-29H,22-24,27H2
InChIKeyCRUNCUDLKPMUOS-UHFFFAOYSA-N
XLogP8.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane] with MolForge

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Related Compounds

(1'S,4'R,11S)-21-phenyl-15-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]
CID 171720734
(1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]
CID 171720468
8-phenyl-14-[(1S,2R,4R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-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 171720570
(4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
CID 171720520
CID 171720478
CID 171720478
(10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
CID 171720775
(10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
CID 171720367
(4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane]
CID 171720695
CID 171720691
CID 171720691
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
8,14-di(spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-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 171720423
15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane]
CID 171720664

Frequently Asked Questions

What is the IUPAC name of 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]?
The IUPAC name of 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane] (CID 171720517) is 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane].
What is the SMILES notation for 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]?
The canonical SMILES for 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane] is c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)C2(CC3CCC2C3)c2ccccc2-5)cc1.
What is the InChIKey of 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]?
The InChIKey is CRUNCUDLKPMUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33BN2/c1-3-12-30(13-4-1)45-38-19-10-9-18-36(38)44-37-25-33-32-16-7-8-17-34(32)43(27-28-22-23-29(43)24-28)35(33)26-41(37)46(31-14-5-2-6-15-31)40-21-11-20-39(45)42(40)44/h1-21,25-26,28-29H,22-24,27H2.
What are the key properties of 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]?
15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane] has a molecular weight of 588.56 g/mol, XLogP of 8.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 171720517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).