4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene

C50H55BN2 — CID 161111801

IUPAC4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c3c2cc2ccccc42)cc1
InChIInChI=1S/C50H55BN2/c1-47(2,3)33-17-23-37(24-18-33)52-42-27-21-35(49(7,8)9)30-40(42)51-41-31-36(50(10,11)12)22-28-43(41)53(38-25-19-34(20-26-38)48(4,5)6)46-39-16-14-13-15-32(39)29-44(52)45(46)51/h13-31H,1-12H3
InChIKeyIMUUEJGYAVYLNS-UHFFFAOYSA-N
MW694.82 g/mol
LogP12.11
Rot. Bonds2

About 4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene

4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene (PubChem CID 161111801) has the molecular formula C50H55BN2 and a molecular weight of 694.82 g/mol. Its IUPAC name is 4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene.

Molecular Properties

Compound Name4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene
PubChem CID161111801
Molecular FormulaC50H55BN2
Molecular Weight694.82 g/mol
Exact Mass694.45
IUPAC Name4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c3c2cc2ccccc42)cc1
InChIInChI=1S/C50H55BN2/c1-47(2,3)33-17-23-37(24-18-33)52-42-27-21-35(49(7,8)9)30-40(42)51-41-31-36(50(10,11)12)22-28-43(41)53(38-25-19-34(20-26-38)48(4,5)6)46-39-16-14-13-15-32(39)29-44(52)45(46)51/h13-31H,1-12H3
InChIKeyIMUUEJGYAVYLNS-UHFFFAOYSA-N
XLogP12.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene with MolForge

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Related Compounds

4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-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 167359847
8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 162712122
14-tert-butyl-10,28-bis(4-tert-butylphenyl)-10,28-diaza-17-boraheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene;9,22-ditert-butyl-12-(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene;9,22-ditert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene
CID 164993896
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-naphthalen-2-yl-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 163415726
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1,1-diphenylethyl)-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-nonaene
CID 168845316
[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]-triphenylsilane
CID 148604590
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-triphenylen-2-ylphenyl)-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-nonaene
CID 171740710
11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene
CID 153143361
4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 174008197
19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 169073183
[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]-trimethylsilane
CID 142467053
13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-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(27),23,25-dodecaene
CID 176626619

Frequently Asked Questions

What is the IUPAC name of 4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene?
The IUPAC name of 4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene (CID 161111801) is 4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene.
What is the SMILES notation for 4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene?
The canonical SMILES for 4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c3c2cc2ccccc42)cc1.
What is the InChIKey of 4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene?
The InChIKey is IMUUEJGYAVYLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55BN2/c1-47(2,3)33-17-23-37(24-18-33)52-42-27-21-35(49(7,8)9)30-40(42)51-41-31-36(50(10,11)12)22-28-43(41)53(38-25-19-34(20-26-38)48(4,5)6)46-39-16-14-13-15-32(39)29-44(52)45(46)51/h13-31H,1-12H3.
What are the key properties of 4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene?
4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene has a molecular weight of 694.82 g/mol, XLogP of 12.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene is sourced from PubChem (CID 161111801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).