15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene

C72H69B2N — CID 174137235

IUPAC15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)c2cc(C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3c4c2B2c5ccccc5-c5cccc(c52)N4c2cccc4c2B3c2ccccc2-4)cc1
InChIInChI=1S/C72H69B2N/c1-69(2,3)48-35-27-44(28-36-48)62(45-29-37-49(38-30-45)70(4,5)6)56-43-57(63(46-31-39-50(40-32-46)71(7,8)9)47-33-41-51(42-34-47)72(10,11)12)67-68-66(56)73-58-23-15-13-19-52(58)54-21-17-25-60(64(54)73)75(68)61-26-18-22-55-53-20-14-16-24-59(53)74(67)65(55)61/h13-43,62-63H,1-12H3
InChIKeyGKDHVSCETAVALZ-UHFFFAOYSA-N
MW969.97 g/mol
LogP14.33
Rot. Bonds6

About 15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene

15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene (PubChem CID 174137235) has the molecular formula C72H69B2N and a molecular weight of 969.97 g/mol. Its IUPAC name is 15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene.

Molecular Properties

Compound Name15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene
PubChem CID174137235
Molecular FormulaC72H69B2N
Molecular Weight969.97 g/mol
Exact Mass969.56
IUPAC Name15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)c2cc(C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3c4c2B2c5ccccc5-c5cccc(c52)N4c2cccc4c2B3c2ccccc2-4)cc1
InChIInChI=1S/C72H69B2N/c1-69(2,3)48-35-27-44(28-36-48)62(45-29-37-49(38-30-45)70(4,5)6)56-43-57(63(46-31-39-50(40-32-46)71(7,8)9)47-33-41-51(42-34-47)72(10,11)12)67-68-66(56)73-58-23-15-13-19-52(58)54-21-17-25-60(64(54)73)75(68)61-26-18-22-55-53-20-14-16-24-59(53)74(67)65(55)61/h13-43,62-63H,1-12H3
InChIKeyGKDHVSCETAVALZ-UHFFFAOYSA-N
XLogP14.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.97
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene with MolForge

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Related Compounds

3-tert-butyl-5,21-bis(4-tert-butylphenyl)-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377738
8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377774
8-tert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377773
3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377772
3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene
CID 165377670
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-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 158286502
27-aza-20,34-diboratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21,23,25,28,30,32,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 168811378
11-tert-butyl-8,14-bis[2-phenyl-6-(2-phenylphenyl)phenyl]-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 176790297
8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one
CID 176790309
4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 171445881
8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377740
17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene
CID 167362121

Frequently Asked Questions

What is the IUPAC name of 15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene?
The IUPAC name of 15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene (CID 174137235) is 15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene.
What is the SMILES notation for 15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene?
The canonical SMILES for 15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene is CC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)c2cc(C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3c4c2B2c5ccccc5-c5cccc(c52)N4c2cccc4c2B3c2ccccc2-4)cc1.
What is the InChIKey of 15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene?
The InChIKey is GKDHVSCETAVALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H69B2N/c1-69(2,3)48-35-27-44(28-36-48)62(45-29-37-49(38-30-45)70(4,5)6)56-43-57(63(46-31-39-50(40-32-46)71(7,8)9)47-33-41-51(42-34-47)72(10,11)12)67-68-66(56)73-58-23-15-13-19-52(58)54-21-17-25-60(64(54)73)75(68)61-26-18-22-55-53-20-14-16-24-59(53)74(67)65(55)61/h13-43,62-63H,1-12H3.
What are the key properties of 15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene?
15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene has a molecular weight of 969.97 g/mol, XLogP of 14.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene is sourced from PubChem (CID 174137235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).