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

C33H19BN2OS — CID 174125048

IUPAC17-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
SMILESCc1cc2c3c(c1)N1c4ccccc4Oc4cccc(c41)B3n1c3sc4ccccc4c3c3cccc-2c31
InChIInChI=1S/C33H19BN2OS/c1-18-16-22-19-9-6-10-21-29-20-8-2-5-15-28(20)38-33(29)36(31(19)21)34-23-11-7-14-27-32(23)35(25(17-18)30(22)34)24-12-3-4-13-26(24)37-27/h2-17H,1H3
InChIKeySISMOBTUXAIMRB-UHFFFAOYSA-N
MW502.41 g/mol
LogP7.84
Rot. Bonds

About 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

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 (PubChem CID 174125048) has the molecular formula C33H19BN2OS and a molecular weight of 502.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-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
PubChem CID174125048
Molecular FormulaC33H19BN2OS
Molecular Weight502.41 g/mol
Exact Mass502.13
IUPAC Name17-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
SMILESCc1cc2c3c(c1)N1c4ccccc4Oc4cccc(c41)B3n1c3sc4ccccc4c3c3cccc-2c31
InChIInChI=1S/C33H19BN2OS/c1-18-16-22-19-9-6-10-21-29-20-8-2-5-15-28(20)38-33(29)36(31(19)21)34-23-11-7-14-27-32(23)35(25(17-18)30(22)34)24-12-3-4-13-26(24)37-27/h2-17H,1H3
InChIKeySISMOBTUXAIMRB-UHFFFAOYSA-N
XLogP7.84
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
CID 174125445
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
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
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
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
17,27,27-trimethyl-9-oxa-2,20-diaza-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
CID 174014827
7,12-dimethyl-N,N-diphenyl-31-thia-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),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine
CID 174015028
7,12-dimethyl-16-phenyl-31-thia-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),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene
CID 174014505
17-methyl-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene
CID 174017105
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
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
37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene
CID 174015310

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c3c(c1)N1c4ccccc4Oc4cccc(c41)B3n1c3sc4ccccc4c3c3cccc-2c31.
What is the InChIKey of 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?
The InChIKey is SISMOBTUXAIMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19BN2OS/c1-18-16-22-19-9-6-10-21-29-20-8-2-5-15-28(20)38-33(29)36(31(19)21)34-23-11-7-14-27-32(23)35(25(17-18)30(22)34)24-12-3-4-13-26(24)37-27/h2-17H,1H3.
What are the key properties of 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?
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 has a molecular weight of 502.41 g/mol, XLogP of 7.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174125048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).