16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene

C38H35BN2O — CID 174136448

IUPAC16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene
SMILESCCCCc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3n1c3c-2cccc3c2oc3ccccc3c21
InChIInChI=1S/C38H35BN2O/c1-4-5-12-23-21-27-24-14-10-15-26-33(24)41(34-25-13-6-7-18-31(25)42-36(26)34)39-29-17-11-16-28-35(29)40(30(22-23)32(27)39)38(3)20-9-8-19-37(28,38)2/h6-7,10-11,13-18,21-22H,4-5,8-9,12,19-20H2,1-3H3
InChIKeyXOYCZVWPOSBCMC-UHFFFAOYSA-N
MW546.52 g/mol
LogP8.57
Rot. Bonds3

About 16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene

16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene (PubChem CID 174136448) has the molecular formula C38H35BN2O and a molecular weight of 546.52 g/mol. Its IUPAC name is 16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene.

Molecular Properties

Compound Name16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene
PubChem CID174136448
Molecular FormulaC38H35BN2O
Molecular Weight546.52 g/mol
Exact Mass546.28
IUPAC Name16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene
SMILESCCCCc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3n1c3c-2cccc3c2oc3ccccc3c21
InChIInChI=1S/C38H35BN2O/c1-4-5-12-23-21-27-24-14-10-15-26-33(24)41(34-25-13-6-7-18-31(25)42-36(26)34)39-29-17-11-16-28-35(29)40(30(22-23)32(27)39)38(3)20-9-8-19-37(28,38)2/h6-7,10-11,13-18,21-22H,4-5,8-9,12,19-20H2,1-3H3
InChIKeyXOYCZVWPOSBCMC-UHFFFAOYSA-N
XLogP8.57
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene with MolForge

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Related Compounds

7,12-dimethyl-N,N-diphenyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaen-16-amine
CID 174016926
22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene
CID 174128804
16-tert-butyl-7,12,31,31-tetramethyl-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 174125123
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
22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene
CID 174142024
16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene
CID 174135827
N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine
CID 174135882
7,7,32,32-tetramethyl-17-pentyl-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 174014694
7,12,16-trimethyl-24-oxa-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 174014830
40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene
CID 174137628
31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene
CID 164771090

Frequently Asked Questions

What is the IUPAC name of 16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene?
The IUPAC name of 16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene (CID 174136448) is 16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene.
What is the SMILES notation for 16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene?
The canonical SMILES for 16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene is CCCCc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3n1c3c-2cccc3c2oc3ccccc3c21.
What is the InChIKey of 16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene?
The InChIKey is XOYCZVWPOSBCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35BN2O/c1-4-5-12-23-21-27-24-14-10-15-26-33(24)41(34-25-13-6-7-18-31(25)42-36(26)34)39-29-17-11-16-28-35(29)40(30(22-23)32(27)39)38(3)20-9-8-19-37(28,38)2/h6-7,10-11,13-18,21-22H,4-5,8-9,12,19-20H2,1-3H3.
What are the key properties of 16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene?
16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene has a molecular weight of 546.52 g/mol, XLogP of 8.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene is sourced from PubChem (CID 174136448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).