13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene

C44H25BN2O — CID 168775861

IUPAC13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene
SMILESc1ccc2cc(N3c4cc5ccccc5cc4B4c5c3cc3c(oc6ccccc63)c5-c3cccc5c6ccccc6n4c35)ccc2c1
InChIInChI=1S/C44H25BN2O/c1-2-11-27-22-30(21-20-26(27)10-1)46-38-24-29-13-4-3-12-28(29)23-36(38)45-42-39(46)25-35-32-15-6-8-19-40(32)48-44(35)41(42)34-17-9-16-33-31-14-5-7-18-37(31)47(45)43(33)34/h1-25H
InChIKeyKZSDHNOYLQWDJA-UHFFFAOYSA-N
MW608.51 g/mol
LogP10.42
Rot. Bonds1

About 13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene

13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene (PubChem CID 168775861) has the molecular formula C44H25BN2O and a molecular weight of 608.51 g/mol. Its IUPAC name is 13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene.

Molecular Properties

Compound Name13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene
PubChem CID168775861
Molecular FormulaC44H25BN2O
Molecular Weight608.51 g/mol
Exact Mass608.21
IUPAC Name13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene
SMILESc1ccc2cc(N3c4cc5ccccc5cc4B4c5c3cc3c(oc6ccccc63)c5-c3cccc5c6ccccc6n4c35)ccc2c1
InChIInChI=1S/C44H25BN2O/c1-2-11-27-22-30(21-20-26(27)10-1)46-38-24-29-13-4-3-12-28(29)23-36(38)45-42-39(46)25-35-32-15-6-8-19-40(32)48-44(35)41(42)34-17-9-16-33-31-14-5-7-18-37(31)47(45)43(33)34/h1-25H
InChIKeyKZSDHNOYLQWDJA-UHFFFAOYSA-N
XLogP10.42
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene with MolForge

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Related Compounds

13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene
CID 174066775
18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene
CID 174068817
26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene
CID 156896340
12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene
CID 177096859
N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine
CID 156896396
26-(3,5-ditert-butylphenyl)-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3,5,7,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene
CID 176639808
spiro[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole]
CID 174129847
24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene
CID 177096841
13-phenyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.017,22.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(23),15,17,19,21,26,28,30,32(38),33,35-heptadecaene
CID 168775778
4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene
CID 168775924
20,20-dimethyl-3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene
CID 174129849
26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27,29,31-pentadecaene
CID 174126536

Frequently Asked Questions

What is the IUPAC name of 13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene?
The IUPAC name of 13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene (CID 168775861) is 13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene.
What is the SMILES notation for 13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene?
The canonical SMILES for 13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene is c1ccc2cc(N3c4cc5ccccc5cc4B4c5c3cc3c(oc6ccccc63)c5-c3cccc5c6ccccc6n4c35)ccc2c1.
What is the InChIKey of 13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene?
The InChIKey is KZSDHNOYLQWDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25BN2O/c1-2-11-27-22-30(21-20-26(27)10-1)46-38-24-29-13-4-3-12-28(29)23-36(38)45-42-39(46)25-35-32-15-6-8-19-40(32)48-44(35)41(42)34-17-9-16-33-31-14-5-7-18-37(31)47(45)43(33)34/h1-25H.
What are the key properties of 13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene?
13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene has a molecular weight of 608.51 g/mol, XLogP of 10.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene is sourced from PubChem (CID 168775861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).