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

C35H19BN2OS — CID 174016374

IUPAC19-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
SMILESCc1cc2c3c(c1)-n1c4sc5ccccc5c4c4cccc(c41)B3n1c3c-2cccc3c2oc3ccccc3c21
InChIInChI=1S/C35H19BN2OS/c1-18-16-24-19-10-6-12-23-31(19)38(33-20-8-2-4-14-27(20)39-34(23)33)36-25-13-7-11-22-29-21-9-3-5-15-28(21)40-35(29)37(32(22)25)26(17-18)30(24)36/h2-17H,1H3
InChIKeySFAGNLSXIMOOAC-UHFFFAOYSA-N
MW526.43 g/mol
LogP8.11
Rot. Bonds

About 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

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 (PubChem CID 174016374) has the molecular formula C35H19BN2OS and a molecular weight of 526.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-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
PubChem CID174016374
Molecular FormulaC35H19BN2OS
Molecular Weight526.43 g/mol
Exact Mass526.13
IUPAC Name19-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
SMILESCc1cc2c3c(c1)-n1c4sc5ccccc5c4c4cccc(c41)B3n1c3c-2cccc3c2oc3ccccc3c21
InChIInChI=1S/C35H19BN2OS/c1-18-16-24-19-10-6-12-23-31(19)38(33-20-8-2-4-14-27(20)39-34(23)33)36-25-13-7-11-22-29-21-9-3-5-15-28(21)40-35(29)37(32(22)25)26(17-18)30(24)36/h2-17H,1H3
InChIKeySFAGNLSXIMOOAC-UHFFFAOYSA-N
XLogP8.11
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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
10,28-dioxa-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene
CID 174015459
10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene
CID 174015490
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
5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene
CID 174125467
22-(4-tert-butyl-2-phenylphenyl)-19-methyl-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 174125829
7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene
CID 174015786
N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine
CID 174125056
18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene
CID 174014668

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c3c(c1)-n1c4sc5ccccc5c4c4cccc(c41)B3n1c3c-2cccc3c2oc3ccccc3c21.
What is the InChIKey of 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?
The InChIKey is SFAGNLSXIMOOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19BN2OS/c1-18-16-24-19-10-6-12-23-31(19)38(33-20-8-2-4-14-27(20)39-34(23)33)36-25-13-7-11-22-29-21-9-3-5-15-28(21)40-35(29)37(32(22)25)26(17-18)30(24)36/h2-17H,1H3.
What are the key properties of 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?
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 has a molecular weight of 526.43 g/mol, XLogP of 8.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174016374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).