12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene

C36H21BN2S — CID 177096859

IUPAC12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene
SMILESc1ccc2cc(N3c4cc5ccccc5cc4B4c5c3csc5-c3cccc5c6ccccc6n4c35)ccc2c1
InChIInChI=1S/C36H21BN2S/c1-2-9-23-18-26(17-16-22(23)8-1)38-32-20-25-11-4-3-10-24(25)19-30(32)37-34-33(38)21-40-36(34)29-14-7-13-28-27-12-5-6-15-31(27)39(37)35(28)29/h1-21H
InChIKeyQLIYBYPPDVDWJJ-UHFFFAOYSA-N
MW524.46 g/mol
LogP8.58
Rot. Bonds1

About 12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene

12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene (PubChem CID 177096859) has the molecular formula C36H21BN2S and a molecular weight of 524.46 g/mol. Its IUPAC name is 12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene.

Molecular Properties

Compound Name12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene
PubChem CID177096859
Molecular FormulaC36H21BN2S
Molecular Weight524.46 g/mol
Exact Mass524.15
IUPAC Name12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene
SMILESc1ccc2cc(N3c4cc5ccccc5cc4B4c5c3csc5-c3cccc5c6ccccc6n4c35)ccc2c1
InChIInChI=1S/C36H21BN2S/c1-2-9-23-18-26(17-16-22(23)8-1)38-32-20-25-11-4-3-10-24(25)19-30(32)37-34-33(38)21-40-36(34)29-14-7-13-28-27-12-5-6-15-31(27)39(37)35(28)29/h1-21H
InChIKeyQLIYBYPPDVDWJJ-UHFFFAOYSA-N
XLogP8.58
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene with MolForge

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Related Compounds

13-naphthalen-2-yl-16-thia-1,13-diaza-2-boranonacyclo[16.14.1.12,14.03,12.05,10.022,33.023,32.024,29.017,34]tetratriaconta-3,5,7,9,11,14,17(34),18,20,22(33),23(32),24,26,28,30-pentadecaene
CID 177096882
12-naphthalen-2-yl-19,24-diphenyl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22(27),23,25-tridecaene
CID 177096848
N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine
CID 156896396
13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene
CID 168775861
25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene
CID 177096844
24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene
CID 177096841
24-naphthalen-2-yl-10,21-dithia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene
CID 177096898
4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene
CID 168775924
12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene
CID 174140174
16,22-di(carbazol-9-yl)-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
CID 168775959
16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene
CID 156896439
13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene
CID 174066775

Frequently Asked Questions

What is the IUPAC name of 12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene?
The IUPAC name of 12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene (CID 177096859) is 12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene.
What is the SMILES notation for 12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene?
The canonical SMILES for 12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene is c1ccc2cc(N3c4cc5ccccc5cc4B4c5c3csc5-c3cccc5c6ccccc6n4c35)ccc2c1.
What is the InChIKey of 12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene?
The InChIKey is QLIYBYPPDVDWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21BN2S/c1-2-9-23-18-26(17-16-22(23)8-1)38-32-20-25-11-4-3-10-24(25)19-30(32)37-34-33(38)21-40-36(34)29-14-7-13-28-27-12-5-6-15-31(27)39(37)35(28)29/h1-21H.
What are the key properties of 12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene?
12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene has a molecular weight of 524.46 g/mol, XLogP of 8.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene is sourced from PubChem (CID 177096859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).