31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene

C48H41BN2O — CID 170540984

IUPAC31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene
SMILESCC(C)(C)c1cc(N2c3cc4c5ccccc5n(-c5ccccc5)c4c4c3B(Oc3ccccc3-4)c3c2ccc2ccccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C48H41BN2O/c1-47(2,3)31-26-32(48(4,5)6)28-34(27-31)50-40-25-24-30-16-10-11-19-35(30)44(40)49-45-41(50)29-38-36-20-12-14-22-39(36)51(33-17-8-7-9-18-33)46(38)43(45)37-21-13-15-23-42(37)52-49/h7-29H,1-6H3
InChIKeyNFMCNPZOQMJJMB-UHFFFAOYSA-N
MW672.68 g/mol
LogP11.48
Rot. Bonds2

About 31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene

31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene (PubChem CID 170540984) has the molecular formula C48H41BN2O and a molecular weight of 672.68 g/mol. Its IUPAC name is 31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene.

Molecular Properties

Compound Name31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene
PubChem CID170540984
Molecular FormulaC48H41BN2O
Molecular Weight672.68 g/mol
Exact Mass672.33
IUPAC Name31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene
SMILESCC(C)(C)c1cc(N2c3cc4c5ccccc5n(-c5ccccc5)c4c4c3B(Oc3ccccc3-4)c3c2ccc2ccccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C48H41BN2O/c1-47(2,3)31-26-32(48(4,5)6)28-34(27-31)50-40-25-24-30-16-10-11-19-35(30)44(40)49-45-41(50)29-38-36-20-12-14-22-39(36)51(33-17-8-7-9-18-33)46(38)43(45)37-21-13-15-23-42(37)52-49/h7-29H,1-6H3
InChIKeyNFMCNPZOQMJJMB-UHFFFAOYSA-N
XLogP11.48
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.68
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene with MolForge

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Related Compounds

12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene
CID 170540961
31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene
CID 170541185
31-(3,5-diphenylphenyl)-3,15-diphenyl-19-oxa-3,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21(30),22,24,26,28-tetradecaene
CID 170540983
12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670051
12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670200
12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 170669850
4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene
CID 170540952
8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-yl)-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 164936353
16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
CID 170670017
15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670028
4,18-ditert-butyl-11-(9-phenylcarbazol-1-yl)-8,14-bis(4-phenylphenyl)-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 164936352
12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene
CID 168775813

Frequently Asked Questions

What is the IUPAC name of 31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene?
The IUPAC name of 31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene (CID 170540984) is 31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene.
What is the SMILES notation for 31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene?
The canonical SMILES for 31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene is CC(C)(C)c1cc(N2c3cc4c5ccccc5n(-c5ccccc5)c4c4c3B(Oc3ccccc3-4)c3c2ccc2ccccc32)cc(C(C)(C)C)c1.
What is the InChIKey of 31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene?
The InChIKey is NFMCNPZOQMJJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41BN2O/c1-47(2,3)31-26-32(48(4,5)6)28-34(27-31)50-40-25-24-30-16-10-11-19-35(30)44(40)49-45-41(50)29-38-36-20-12-14-22-39(36)51(33-17-8-7-9-18-33)46(38)43(45)37-21-13-15-23-42(37)52-49/h7-29H,1-6H3.
What are the key properties of 31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene?
31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene has a molecular weight of 672.68 g/mol, XLogP of 11.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene is sourced from PubChem (CID 170540984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).