21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

C30H16BNO2S — CID 164756759

IUPAC21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
SMILESc1ccc(N2c3cccc4c3B3c5c(cccc52)Oc2c3c(cc3sc5ccccc5c23)O4)cc1
InChIInChI=1S/C30H16BNO2S/c1-2-8-17(9-3-1)32-19-11-6-13-21-27(19)31-28-20(32)12-7-14-22(28)34-30-26-18-10-4-5-15-24(18)35-25(26)16-23(33-21)29(30)31/h1-16H
InChIKeyHVNOLDHGAYYRHB-UHFFFAOYSA-N
MW465.34 g/mol
LogP6.57
Rot. Bonds1

About 21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 164756759) has the molecular formula C30H16BNO2S and a molecular weight of 465.34 g/mol. Its IUPAC name is 21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

Compound Name21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
PubChem CID164756759
Molecular FormulaC30H16BNO2S
Molecular Weight465.34 g/mol
Exact Mass465.10
IUPAC Name21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
SMILESc1ccc(N2c3cccc4c3B3c5c(cccc52)Oc2c3c(cc3sc5ccccc5c23)O4)cc1
InChIInChI=1S/C30H16BNO2S/c1-2-8-17(9-3-1)32-19-11-6-13-21-27(19)31-28-20(32)12-7-14-22(28)34-30-26-18-10-4-5-15-24(18)35-25(26)16-23(33-21)29(30)31/h1-16H
InChIKeyHVNOLDHGAYYRHB-UHFFFAOYSA-N
XLogP6.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene with MolForge

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Related Compounds

25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 162714558
25,29,42-triphenyl-12-oxa-21,38-dithia-25,29,42-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene
CID 164760096
2,16-dioxa-25-thia-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19,21,23-dodecaene;2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene;2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19,21,23-dodecaene;25-phenyl-2,16-dioxa-25-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene;2-phenyl-16-oxa-25-thia-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19,21,23-dodecaene;2,16,25-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene
CID 165081857
22,30-diphenyl-11,16-dioxa-22,30-diaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568329
5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-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-5,17-diamine
CID 140856036
15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene
CID 171467454
14-phenyl-22-thiophen-2-yl-8-oxa-14,22-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 145373565
N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine
CID 140855949
5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140849562
14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 161386036
14-phenyl-8,22-dioxa-4,6,14-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 148950516
21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene
CID 169037973

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?
The IUPAC name of 21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (CID 164756759) is 21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.
What is the SMILES notation for 21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?
The canonical SMILES for 21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is c1ccc(N2c3cccc4c3B3c5c(cccc52)Oc2c3c(cc3sc5ccccc5c23)O4)cc1.
What is the InChIKey of 21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?
The InChIKey is HVNOLDHGAYYRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16BNO2S/c1-2-8-17(9-3-1)32-19-11-6-13-21-27(19)31-28-20(32)12-7-14-22(28)34-30-26-18-10-4-5-15-24(18)35-25(26)16-23(33-21)29(30)31/h1-16H.
What are the key properties of 21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?
21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 465.34 g/mol, XLogP of 6.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-phenyl-15,29-dioxa-11-thia-21-aza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 164756759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).