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

C42H23BN2S2 — CID 177096898

IUPAC24-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
SMILESc1ccc2cc(N3c4csc5c4B(c4c3ccc3ccccc43)n3c4ccccc4c4c6sc7ccccc7c6cc-5c43)ccc2c1
InChIInChI=1S/C42H23BN2S2/c1-2-11-26-21-27(19-17-24(26)9-1)44-34-20-18-25-10-3-4-12-28(25)38(34)43-39-35(44)23-46-42(39)32-22-31-29-13-6-8-16-36(29)47-41(31)37-30-14-5-7-15-33(30)45(43)40(32)37/h1-23H
InChIKeyRVQRAIMAWNXKBW-UHFFFAOYSA-N
MW630.61 g/mol
LogP10.95
Rot. Bonds1

About 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

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 (PubChem CID 177096898) has the molecular formula C42H23BN2S2 and a molecular weight of 630.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24-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
PubChem CID177096898
Molecular FormulaC42H23BN2S2
Molecular Weight630.61 g/mol
Exact Mass630.14
IUPAC Name24-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
SMILESc1ccc2cc(N3c4csc5c4B(c4c3ccc3ccccc43)n3c4ccccc4c4c6sc7ccccc7c6cc-5c43)ccc2c1
InChIInChI=1S/C42H23BN2S2/c1-2-11-26-21-27(19-17-24(26)9-1)44-34-20-18-25-10-3-4-12-28(25)38(34)43-39-35(44)23-46-42(39)32-22-31-29-13-6-8-16-36(29)47-41(31)37-30-14-5-7-15-33(30)45(43)40(32)37/h1-23H
InChIKeyRVQRAIMAWNXKBW-UHFFFAOYSA-N
XLogP10.95
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.61
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-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-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
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
24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene
CID 177096914
19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene
CID 172507812
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
9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 126737970
23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene
CID 156790744
27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene
CID 177096843

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc(N3c4csc5c4B(c4c3ccc3ccccc43)n3c4ccccc4c4c6sc7ccccc7c6cc-5c43)ccc2c1.
What is the InChIKey of 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?
The InChIKey is RVQRAIMAWNXKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23BN2S2/c1-2-11-26-21-27(19-17-24(26)9-1)44-34-20-18-25-10-3-4-12-28(25)38(34)43-39-35(44)23-46-42(39)32-22-31-29-13-6-8-16-36(29)47-41(31)37-30-14-5-7-15-33(30)45(43)40(32)37/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 630.61 g/mol, XLogP of 10.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177096898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).