2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene

C42H25BN2S — CID 174114540

IUPAC2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene
SMILESc1ccc(-c2cc3c4c5c2c2ccccc2n5-c2ccccc2B4N(c2ccccc2)c2c-3ccc3c2sc2ccccc23)cc1
InChIInChI=1S/C42H25BN2S/c1-3-13-26(14-4-1)32-25-33-29-23-24-30-28-17-8-12-22-37(28)46-42(30)40(29)45(27-15-5-2-6-16-27)43-34-19-9-11-21-36(34)44-35-20-10-7-18-31(35)38(32)41(44)39(33)43/h1-25H
InChIKeyFEEPTXAIJHNBEU-UHFFFAOYSA-N
MW600.56 g/mol
LogP10.06
Rot. Bonds2

About 2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene

2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene (PubChem CID 174114540) has the molecular formula C42H25BN2S and a molecular weight of 600.56 g/mol. Its IUPAC name is 2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene.

Molecular Properties

Compound Name2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene
PubChem CID174114540
Molecular FormulaC42H25BN2S
Molecular Weight600.56 g/mol
Exact Mass600.18
IUPAC Name2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene
SMILESc1ccc(-c2cc3c4c5c2c2ccccc2n5-c2ccccc2B4N(c2ccccc2)c2c-3ccc3c2sc2ccccc23)cc1
InChIInChI=1S/C42H25BN2S/c1-3-13-26(14-4-1)32-25-33-29-23-24-30-28-17-8-12-22-37(28)46-42(30)40(29)45(27-15-5-2-6-16-27)43-34-19-9-11-21-36(34)44-35-20-10-7-18-31(35)38(32)41(44)39(33)43/h1-25H
InChIKeyFEEPTXAIJHNBEU-UHFFFAOYSA-N
XLogP10.06
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.56
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene with MolForge

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Related Compounds

18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene
CID 174114265
18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene
CID 174114583
N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine
CID 174114021
18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene
CID 174114044
12-dibenzothiophen-4-yl-5-(3,5-diphenylphenyl)indolo[3,2-c]carbazole
CID 171414814
5,12-bis(3-dibenzothiophen-4-ylphenyl)indolo[3,2-c]carbazole
CID 172515282
9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 122466058
8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene
CID 174113533
4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 168759373
13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile
CID 156881637
5-dibenzothiophen-4-yl-12-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole
CID 168744298
11-dibenzothiophen-4-yl-N,N,6-triphenylbenzo[a]carbazol-9-amine
CID 174306247

Frequently Asked Questions

What is the IUPAC name of 2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene?
The IUPAC name of 2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene (CID 174114540) is 2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene.
What is the SMILES notation for 2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene?
The canonical SMILES for 2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene is c1ccc(-c2cc3c4c5c2c2ccccc2n5-c2ccccc2B4N(c2ccccc2)c2c-3ccc3c2sc2ccccc23)cc1.
What is the InChIKey of 2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene?
The InChIKey is FEEPTXAIJHNBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2S/c1-3-13-26(14-4-1)32-25-33-29-23-24-30-28-17-8-12-22-37(28)46-42(30)40(29)45(27-15-5-2-6-16-27)43-34-19-9-11-21-36(34)44-35-20-10-7-18-31(35)38(32)41(44)39(33)43/h1-25H.
What are the key properties of 2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene?
2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene has a molecular weight of 600.56 g/mol, XLogP of 10.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene is sourced from PubChem (CID 174114540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).