17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene

C44H37BN2 — CID 166014697

IUPAC17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(c1ccccc1)C(C)(c1ccccc1)N3c1cccc3c1B2c1cccc2c4ccccc4n-3c12
InChIInChI=1S/C44H37BN2/c1-42(2,3)30-26-33-41-35(27-30)45-34-22-14-21-32-31-20-12-13-23-36(31)46(40(32)34)37-24-15-25-38(39(37)45)47(41)44(5,29-18-10-7-11-19-29)43(33,4)28-16-8-6-9-17-28/h6-27H,1-5H3
InChIKeyNMPUXVQXMVQVPE-UHFFFAOYSA-N
MW604.61 g/mol
LogP8.60
Rot. Bonds2

About 17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene

17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene (PubChem CID 166014697) has the molecular formula C44H37BN2 and a molecular weight of 604.61 g/mol. Its IUPAC name is 17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene.

Molecular Properties

Compound Name17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene
PubChem CID166014697
Molecular FormulaC44H37BN2
Molecular Weight604.61 g/mol
Exact Mass604.30
IUPAC Name17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(c1ccccc1)C(C)(c1ccccc1)N3c1cccc3c1B2c1cccc2c4ccccc4n-3c12
InChIInChI=1S/C44H37BN2/c1-42(2,3)30-26-33-41-35(27-30)45-34-22-14-21-32-31-20-12-13-23-36(31)46(40(32)34)37-24-15-25-38(39(37)45)47(41)44(5,29-18-10-7-11-19-29)43(33,4)28-16-8-6-9-17-28/h6-27H,1-5H3
InChIKeyNMPUXVQXMVQVPE-UHFFFAOYSA-N
XLogP8.60
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene with MolForge

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Related Compounds

17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene
CID 166015360
21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene
CID 166014702
15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene
CID 166014335
22,28,36,42-tetratert-butyl-19,25,39,45-tetraza-1,7,32-triboraheptadecacyclo[38.16.1.12,6.17,20.18,12.145,52.03,39.04,32.05,25.013,18.026,31.033,38.044,57.046,51.019,60.024,59.056,58]henhexaconta-2,4,6(61),8(60),9,11,13,15,17,20(59),21,23,26(31),27,29,33(38),34,36,40,42,44(57),46,48,50,52,54,56(58)-heptacosaene
CID 169037765
14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene
CID 168799433
20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15(28),16,18,20,23,25-tridecaene
CID 155654529
21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-17-amine
CID 155588429
4-methyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 161147795
5,11,22-triphenyl-5,11,22,28-tetraza-1,18-diboraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
CID 171607602
16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene
CID 166014869
16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene
CID 166013533
13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 168759524

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene?
The IUPAC name of 17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene (CID 166014697) is 17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene.
What is the SMILES notation for 17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene?
The canonical SMILES for 17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene is CC(C)(C)c1cc2c3c(c1)C(C)(c1ccccc1)C(C)(c1ccccc1)N3c1cccc3c1B2c1cccc2c4ccccc4n-3c12.
What is the InChIKey of 17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene?
The InChIKey is NMPUXVQXMVQVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BN2/c1-42(2,3)30-26-33-41-35(27-30)45-34-22-14-21-32-31-20-12-13-23-36(31)46(40(32)34)37-24-15-25-38(39(37)45)47(41)44(5,29-18-10-7-11-19-29)43(33,4)28-16-8-6-9-17-28/h6-27H,1-5H3.
What are the key properties of 17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene?
17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene has a molecular weight of 604.61 g/mol, XLogP of 8.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene is sourced from PubChem (CID 166014697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).