19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene

C38H25BN2OS — CID 174125796

IUPAC19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
SMILESCC(C)(C)c1cc2c3c(c1)-n1c4oc5ccccc5c4c4cccc(c41)B3n1c3sc4ccccc4c3c3cccc-2c31
InChIInChI=1S/C38H25BN2OS/c1-38(2,3)20-18-26-21-12-8-13-25-32-23-11-5-7-17-30(23)43-37(32)41(34(21)25)39-27-15-9-14-24-31-22-10-4-6-16-29(22)42-36(31)40(35(24)27)28(19-20)33(26)39/h4-19H,1-3H3
InChIKeyPWOOVWCMGXSGID-UHFFFAOYSA-N
MW568.51 g/mol
LogP9.10
Rot. Bonds

About 19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene

19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene (PubChem CID 174125796) has the molecular formula C38H25BN2OS and a molecular weight of 568.51 g/mol. Its IUPAC name is 19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene.

Molecular Properties

Compound Name19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
PubChem CID174125796
Molecular FormulaC38H25BN2OS
Molecular Weight568.51 g/mol
Exact Mass568.18
IUPAC Name19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
SMILESCC(C)(C)c1cc2c3c(c1)-n1c4oc5ccccc5c4c4cccc(c41)B3n1c3sc4ccccc4c3c3cccc-2c31
InChIInChI=1S/C38H25BN2OS/c1-38(2,3)20-18-26-21-12-8-13-25-32-23-11-5-7-17-30(23)43-37(32)41(34(21)25)39-27-15-9-14-24-31-22-10-4-6-16-29(22)42-36(31)40(35(24)27)28(19-20)33(26)39/h4-19H,1-3H3
InChIKeyPWOOVWCMGXSGID-UHFFFAOYSA-N
XLogP9.10
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.51
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene with MolForge

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Related Compounds

19-tert-butyl-24,24-dimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
CID 174125806
19-methyl-10-oxa-24-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
CID 174016374
17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene
CID 174125116
16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene
CID 174015101
19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
CID 174014595
19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene
CID 174125885
6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
CID 164769961
15-(4-tert-butyl-2-phenylphenyl)-11,25-dioxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene
CID 174129123
18-benzyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-33-oxa-6-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.07,12.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
CID 174132683
17-methyl-7-oxa-32-thia-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene
CID 174125048
19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
CID 174125784
22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene
CID 174125890

Frequently Asked Questions

What is the IUPAC name of 19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene?
The IUPAC name of 19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene (CID 174125796) is 19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene.
What is the SMILES notation for 19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene?
The canonical SMILES for 19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene is CC(C)(C)c1cc2c3c(c1)-n1c4oc5ccccc5c4c4cccc(c41)B3n1c3sc4ccccc4c3c3cccc-2c31.
What is the InChIKey of 19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene?
The InChIKey is PWOOVWCMGXSGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25BN2OS/c1-38(2,3)20-18-26-21-12-8-13-25-32-23-11-5-7-17-30(23)43-37(32)41(34(21)25)39-27-15-9-14-24-31-22-10-4-6-16-29(22)42-36(31)40(35(24)27)28(19-20)33(26)39/h4-19H,1-3H3.
What are the key properties of 19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene?
19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene has a molecular weight of 568.51 g/mol, XLogP of 9.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene is sourced from PubChem (CID 174125796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).