3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene

C54H47BN2O — CID 162427930

IUPAC3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene
SMILESCc1nn2c3c(c4ccccc4c(-c4ccccc4)c13)B1c3cc(-c4ccccc4)cc(-c4ccccc4)c3Oc3c1c-2c1c2c3C(C)(C)CCC2(C)CCC1(C)C
InChIInChI=1S/C54H47BN2O/c1-32-41-42(35-22-14-9-15-23-35)37-24-16-17-25-38(37)46-48(41)57(56-32)49-44-43-45(53(4,5)27-29-54(43,6)28-26-52(44,2)3)51-47(49)55(46)40-31-36(33-18-10-7-11-19-33)30-39(50(40)58-51)34-20-12-8-13-21-34/h7-25,30-31H,26-29H2,1-6H3
InChIKeyDAGMLCSOAWYLQG-UHFFFAOYSA-N
MW750.80 g/mol
LogP11.82
Rot. Bonds3

About 3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene

3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene (PubChem CID 162427930) has the molecular formula C54H47BN2O and a molecular weight of 750.80 g/mol. Its IUPAC name is 3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene.

Molecular Properties

Compound Name3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene
PubChem CID162427930
Molecular FormulaC54H47BN2O
Molecular Weight750.80 g/mol
Exact Mass750.38
IUPAC Name3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene
SMILESCc1nn2c3c(c4ccccc4c(-c4ccccc4)c13)B1c3cc(-c4ccccc4)cc(-c4ccccc4)c3Oc3c1c-2c1c2c3C(C)(C)CCC2(C)CCC1(C)C
InChIInChI=1S/C54H47BN2O/c1-32-41-42(35-22-14-9-15-23-35)37-24-16-17-25-38(37)46-48(41)57(56-32)49-44-43-45(53(4,5)27-29-54(43,6)28-26-52(44,2)3)51-47(49)55(46)40-31-36(33-18-10-7-11-19-33)30-39(50(40)58-51)34-20-12-8-13-21-34/h7-25,30-31H,26-29H2,1-6H3
InChIKeyDAGMLCSOAWYLQG-UHFFFAOYSA-N
XLogP11.82
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.80
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene with MolForge

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Related Compounds

29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene
CID 156854812
6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene
CID 176602067
31,43-dimethyl-33,41-diphenyl-12,15,18,35,39-pentaoxa-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29,31,33,36(50),37,40,42,44,47-henicosaene
CID 168813411
6,40-ditert-butyl-4,42-diphenyl-2,19,27,44-tetraoxa-23-aza-9,37-diboratetradecacyclo[43.3.1.03,8.09,48.010,22.012,20.013,18.021,25.023,47.024,36.026,34.028,33.037,46.038,43]nonatetraconta-1(49),3,5,7,10,12(20),13,15,17,21,24,26(34),28,30,32,35,38,40,42,45,47-henicosaene
CID 168813380
5,12-bis(2,4-diphenylphenyl)-6,11-diphenyltetracene
CID 21043375
4-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 142513814
1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline
CID 167328750
4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 154726226
10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
CID 140848861
1,3-diphenyl-9-(3-phenylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 155599999
2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine
CID 144879544
4-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 154590975

Frequently Asked Questions

What is the IUPAC name of 3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene?
The IUPAC name of 3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene (CID 162427930) is 3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene.
What is the SMILES notation for 3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene?
The canonical SMILES for 3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene is Cc1nn2c3c(c4ccccc4c(-c4ccccc4)c13)B1c3cc(-c4ccccc4)cc(-c4ccccc4)c3Oc3c1c-2c1c2c3C(C)(C)CCC2(C)CCC1(C)C.
What is the InChIKey of 3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene?
The InChIKey is DAGMLCSOAWYLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47BN2O/c1-32-41-42(35-22-14-9-15-23-35)37-24-16-17-25-38(37)46-48(41)57(56-32)49-44-43-45(53(4,5)27-29-54(43,6)28-26-52(44,2)3)51-47(49)55(46)40-31-36(33-18-10-7-11-19-33)30-39(50(40)58-51)34-20-12-8-13-21-34/h7-25,30-31H,26-29H2,1-6H3.
What are the key properties of 3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene?
3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene has a molecular weight of 750.80 g/mol, XLogP of 11.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,9,9,29-hexamethyl-14,16,27-triphenyl-12-oxa-30,31-diaza-19-boranonacyclo[17.12.1.12,6.120,28.011,32.013,18.021,26.010,34.031,33]tetratriaconta-1(32),2(34),10,13,15,17,20(33),21,23,25,27,29-dodecaene is sourced from PubChem (CID 162427930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).