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

C48H29BN2S — CID 177096848

IUPAC12-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
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)cc4c2n3B2c3cc5ccccc5cc3N(c3ccc5ccccc5c3)c3csc-4c32)cc1
InChIInChI=1S/C48H29BN2S/c1-3-11-30(12-4-1)36-20-22-43-39(24-36)40-25-37(31-13-5-2-6-14-31)26-41-47(40)51(43)49-42-27-34-17-9-10-18-35(34)28-44(42)50(45-29-52-48(41)46(45)49)38-21-19-32-15-7-8-16-33(32)23-38/h1-29H
InChIKeyYIQNUSDXBOABNM-UHFFFAOYSA-N
MW676.65 g/mol
LogP11.91
Rot. Bonds3

About 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

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 (PubChem CID 177096848) has the molecular formula C48H29BN2S and a molecular weight of 676.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID177096848
Molecular FormulaC48H29BN2S
Molecular Weight676.65 g/mol
Exact Mass676.21
IUPAC Name12-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
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)cc4c2n3B2c3cc5ccccc5cc3N(c3ccc5ccccc5c3)c3csc-4c32)cc1
InChIInChI=1S/C48H29BN2S/c1-3-11-30(12-4-1)36-20-22-43-39(24-36)40-25-37(31-13-5-2-6-14-31)26-41-47(40)51(43)49-42-27-34-17-9-10-18-35(34)28-44(42)50(45-29-52-48(41)46(45)49)38-21-19-32-15-7-8-16-33(32)23-38/h1-29H
InChIKeyYIQNUSDXBOABNM-UHFFFAOYSA-N
XLogP11.91
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.65
LogP ≤ 511.91
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-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 with MolForge

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Related Compounds

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
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
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
24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-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(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene
CID 177096889
6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
CID 174133511
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
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
19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene
CID 171739809
19-anthracen-2-yl-16,22-bis(4-phenylphenyl)-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 170670400
25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene
CID 177096869
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
14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene
CID 171749712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)cc4c2n3B2c3cc5ccccc5cc3N(c3ccc5ccccc5c3)c3csc-4c32)cc1.
What is the InChIKey of 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?
The InChIKey is YIQNUSDXBOABNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29BN2S/c1-3-11-30(12-4-1)36-20-22-43-39(24-36)40-25-37(31-13-5-2-6-14-31)26-41-47(40)51(43)49-42-27-34-17-9-10-18-35(34)28-44(42)50(45-29-52-48(41)46(45)49)38-21-19-32-15-7-8-16-33(32)23-38/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 676.65 g/mol, XLogP of 11.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177096848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).