11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene

C44H26BN3O — CID 176721918

IUPAC11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene
SMILESc1ccc(N2B3c4c(cccc4-n4c5cc6c7ccccc7n(-c7ccccc7)c6cc5c5cccc3c54)-c3oc4ccccc4c32)cc1
InChIInChI=1S/C44H26BN3O/c1-3-13-27(14-4-1)46-36-22-9-7-17-29(36)33-25-39-34(26-38(33)46)30-19-11-21-35-42(30)47(39)37-23-12-20-32-41(37)45(35)48(28-15-5-2-6-16-28)43-31-18-8-10-24-40(31)49-44(32)43/h1-26H
InChIKeyBCINLAJQRSTWNV-UHFFFAOYSA-N
MW623.52 g/mol
LogP9.86
Rot. Bonds2

About 11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene

11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene (PubChem CID 176721918) has the molecular formula C44H26BN3O and a molecular weight of 623.52 g/mol. Its IUPAC name is 11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene.

Molecular Properties

Compound Name11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene
PubChem CID176721918
Molecular FormulaC44H26BN3O
Molecular Weight623.52 g/mol
Exact Mass623.22
IUPAC Name11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene
SMILESc1ccc(N2B3c4c(cccc4-n4c5cc6c7ccccc7n(-c7ccccc7)c6cc5c5cccc3c54)-c3oc4ccccc4c32)cc1
InChIInChI=1S/C44H26BN3O/c1-3-13-27(14-4-1)46-36-22-9-7-17-29(36)33-25-39-34(26-38(33)46)30-19-11-21-35-42(30)47(39)37-23-12-20-32-41(37)45(35)48(28-15-5-2-6-16-28)43-31-18-8-10-24-40(31)49-44(32)43/h1-26H
InChIKeyBCINLAJQRSTWNV-UHFFFAOYSA-N
XLogP9.86
TPSA26.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.52
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene with MolForge

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Related Compounds

8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene
CID 176721618
16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene
CID 174015182
26,30,34-triphenyl-20,26,30,34,40-pentaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621733
25-phenyl-2,21,25-triaza-14-boraundecacyclo[19.16.2.12,9.03,8.014,38.015,20.022,34.024,32.026,31.035,39.013,40]tetraconta-1(38),3,5,7,9,11,13(40),15,17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 177271863
14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine
CID 176721837
3-dibenzofuran-1-yl-22-phenyl-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122465438
11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 102324620
11-phenyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene
CID 148705747
11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene
CID 155614034
5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene
CID 126699843
14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene
CID 168799433
31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene
CID 170519941

Frequently Asked Questions

What is the IUPAC name of 11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene?
The IUPAC name of 11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene (CID 176721918) is 11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene.
What is the SMILES notation for 11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene?
The canonical SMILES for 11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene is c1ccc(N2B3c4c(cccc4-n4c5cc6c7ccccc7n(-c7ccccc7)c6cc5c5cccc3c54)-c3oc4ccccc4c32)cc1.
What is the InChIKey of 11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene?
The InChIKey is BCINLAJQRSTWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26BN3O/c1-3-13-27(14-4-1)46-36-22-9-7-17-29(36)33-25-39-34(26-38(33)46)30-19-11-21-35-42(30)47(39)37-23-12-20-32-41(37)45(35)48(28-15-5-2-6-16-28)43-31-18-8-10-24-40(31)49-44(32)43/h1-26H.
What are the key properties of 11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene?
11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene has a molecular weight of 623.52 g/mol, XLogP of 9.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,21-diphenyl-29-oxa-1,11,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.05,10.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5,7,9,12,15,17,19(36),22(30),23,25,27,31(37),32,34-hexadecaene is sourced from PubChem (CID 176721918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).