17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene

C40H29BN2OS2 — CID 174125406

IUPAC17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene
SMILESCC(C)(C)c1cc2c3c(c1)N1c4ccccc4Sc4cccc(c41)B3N(c1ccccc1)c1cc3c(cc1-2)Sc1ccccc1O3
InChIInChI=1S/C40H29BN2OS2/c1-40(2,3)24-20-27-26-22-37-33(44-32-16-8-10-18-35(32)46-37)23-30(26)43(25-12-5-4-6-13-25)41-28-14-11-19-36-39(28)42(31(21-24)38(27)41)29-15-7-9-17-34(29)45-36/h4-23H,1-3H3
InChIKeyXMDQDCUUKSKOKA-UHFFFAOYSA-N
MW628.63 g/mol
LogP10.41
Rot. Bonds1

About 17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene

17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene (PubChem CID 174125406) has the molecular formula C40H29BN2OS2 and a molecular weight of 628.63 g/mol. Its IUPAC name is 17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene.

Molecular Properties

Compound Name17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene
PubChem CID174125406
Molecular FormulaC40H29BN2OS2
Molecular Weight628.63 g/mol
Exact Mass628.18
IUPAC Name17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene
SMILESCC(C)(C)c1cc2c3c(c1)N1c4ccccc4Sc4cccc(c41)B3N(c1ccccc1)c1cc3c(cc1-2)Sc1ccccc1O3
InChIInChI=1S/C40H29BN2OS2/c1-40(2,3)24-20-27-26-22-37-33(44-32-16-8-10-18-35(32)46-37)23-30(26)43(25-12-5-4-6-13-25)41-28-14-11-19-36-39(28)42(31(21-24)38(27)41)29-15-7-9-17-34(29)45-36/h4-23H,1-3H3
InChIKeyXMDQDCUUKSKOKA-UHFFFAOYSA-N
XLogP10.41
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene with MolForge

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Related Compounds

17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene
CID 174132655
16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene
CID 174015161
31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene
CID 176830476
38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene
CID 174015638
6,11-ditert-butyl-N,N-diphenyl-26-thia-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaen-16-amine
CID 174127294
16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
CID 174125213
17-tert-butyl-33-(4-tert-butylphenyl)-29,29-dimethyl-7,7-diphenyl-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene
CID 174124362
17-methylspiro[27-thia-2,20-diaza-9-sila-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene-9,5'-benzo[b][1]benzosilole]
CID 174125185
17-(4-phenothiazin-10-ylphenyl)-7-oxa-27-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 140927455
6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23,23-dimethyl-20-oxa-30-thia-1,9-diaza-2-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.022,31.024,29.014,36]hexatriaconta-3(8),4,6,10,12,14(36),15(35),16,18,21(34),22(31),24,26,28,32-pentadecaene
CID 169287223
17-phenyl-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 123566571
8-tert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377773

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene?
The IUPAC name of 17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene (CID 174125406) is 17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene.
What is the SMILES notation for 17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene?
The canonical SMILES for 17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene is CC(C)(C)c1cc2c3c(c1)N1c4ccccc4Sc4cccc(c41)B3N(c1ccccc1)c1cc3c(cc1-2)Sc1ccccc1O3.
What is the InChIKey of 17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene?
The InChIKey is XMDQDCUUKSKOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29BN2OS2/c1-40(2,3)24-20-27-26-22-37-33(44-32-16-8-10-18-35(32)46-37)23-30(26)43(25-12-5-4-6-13-25)41-28-14-11-19-36-39(28)42(31(21-24)38(27)41)29-15-7-9-17-34(29)45-36/h4-23H,1-3H3.
What are the key properties of 17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene?
17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene has a molecular weight of 628.63 g/mol, XLogP of 10.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 174125406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).