28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene

C45H46BNO — CID 171750717

IUPAC28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1-c1ccc5c(c1C4(C)C)CCC5)B3c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C45H46BNO/c1-26-23-36-41-38(24-26)48-37-22-16-29(44(5,6)7)25-35(37)46(41)34-21-20-33-39(32-19-13-27-11-10-12-31(27)40(32)45(33,8)9)42(34)47(36)30-17-14-28(15-18-30)43(2,3)4/h13-25H,10-12H2,1-9H3
InChIKeyNWLMEJFOKYEHHT-UHFFFAOYSA-N
MW627.68 g/mol
LogP9.79
Rot. Bonds1

About 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene

28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene (PubChem CID 171750717) has the molecular formula C45H46BNO and a molecular weight of 627.68 g/mol. Its IUPAC name is 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene.

Molecular Properties

Compound Name28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene
PubChem CID171750717
Molecular FormulaC45H46BNO
Molecular Weight627.68 g/mol
Exact Mass627.37
IUPAC Name28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1-c1ccc5c(c1C4(C)C)CCC5)B3c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C45H46BNO/c1-26-23-36-41-38(24-26)48-37-22-16-29(44(5,6)7)25-35(37)46(41)34-21-20-33-39(32-19-13-27-11-10-12-31(27)40(32)45(33,8)9)42(34)47(36)30-17-14-28(15-18-30)43(2,3)4/h13-25H,10-12H2,1-9H3
InChIKeyNWLMEJFOKYEHHT-UHFFFAOYSA-N
XLogP9.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene with MolForge

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Related Compounds

8,42-ditert-butyl-32-(4-tert-butylphenyl)-15,25,35-trimethyl-28-(2,4,6-trimethylphenyl)-12,18,22,38-tetraoxa-28,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33(50),34,36,39(44),40,42,47-henicosaene
CID 162714270
25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-6,6-dimethyl-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine
CID 171449034
28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
CID 171750733
18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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 174046175
11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 176602127
16-[4,6-bis[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-8,14-bis(4-tert-butylphenyl)-11-methyl-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;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine
CID 167619202
28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
CID 171750825
18-[4,6-bis[4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]-1,3,5-triazin-2-yl]-4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-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 164840823
18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13,15,17(29),19(28),20(25),26-nonaene
CID 171049603
28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene
CID 171750782
22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
CID 171049834
28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine
CID 171750921

Frequently Asked Questions

What is the IUPAC name of 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene?
The IUPAC name of 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene (CID 171750717) is 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene.
What is the SMILES notation for 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene?
The canonical SMILES for 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1-c1ccc5c(c1C4(C)C)CCC5)B3c1cc(C(C)(C)C)ccc1O2.
What is the InChIKey of 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene?
The InChIKey is NWLMEJFOKYEHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46BNO/c1-26-23-36-41-38(24-26)48-37-22-16-29(44(5,6)7)25-35(37)46(41)34-21-20-33-39(32-19-13-27-11-10-12-31(27)40(32)45(33,8)9)42(34)47(36)30-17-14-28(15-18-30)43(2,3)4/h13-25H,10-12H2,1-9H3.
What are the key properties of 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene?
28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene has a molecular weight of 627.68 g/mol, XLogP of 9.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene is sourced from PubChem (CID 171750717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).