20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene

C42H27BN2O — CID 171728712

IUPAC20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
SMILESc1ccc(-c2ccc3occc3c2N2c3ccccc3B3c4c(cccc42)-c2ccccc2N3c2cccc3ccccc23)cc1
InChIInChI=1S/C42H27BN2O/c1-2-12-29(13-3-1)31-24-25-40-34(26-27-46-40)42(31)44-38-21-9-7-19-35(38)43-41-33(18-11-23-39(41)44)32-17-6-8-20-37(32)45(43)36-22-10-15-28-14-4-5-16-30(28)36/h1-27H
InChIKeyRWOCKGJLAGNBAC-UHFFFAOYSA-N
MW586.50 g/mol
LogP9.96
Rot. Bonds3

About 20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene

20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene (PubChem CID 171728712) has the molecular formula C42H27BN2O and a molecular weight of 586.50 g/mol. Its IUPAC name is 20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene.

Molecular Properties

Compound Name20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
PubChem CID171728712
Molecular FormulaC42H27BN2O
Molecular Weight586.50 g/mol
Exact Mass586.22
IUPAC Name20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
SMILESc1ccc(-c2ccc3occc3c2N2c3ccccc3B3c4c(cccc42)-c2ccccc2N3c2cccc3ccccc23)cc1
InChIInChI=1S/C42H27BN2O/c1-2-12-29(13-3-1)31-24-25-40-34(26-27-46-40)42(31)44-38-21-9-7-19-35(38)43-41-33(18-11-23-39(41)44)32-17-6-8-20-37(32)45(43)36-22-10-15-28-14-4-5-16-30(28)36/h1-27H
InChIKeyRWOCKGJLAGNBAC-UHFFFAOYSA-N
XLogP9.96
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.50
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene with MolForge

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Related Compounds

15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene
CID 171728141
20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 171728960
8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 171728773
11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
CID 171729043
10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine
CID 58511374
19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene
CID 171729158
11-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 140834937
20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 156761677
9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
CID 166568299
8,11,20-triphenyl-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 174016852
N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine
CID 90069910
11,31-diphenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene
CID 172508030

Frequently Asked Questions

What is the IUPAC name of 20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?
The IUPAC name of 20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene (CID 171728712) is 20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene.
What is the SMILES notation for 20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?
The canonical SMILES for 20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene is c1ccc(-c2ccc3occc3c2N2c3ccccc3B3c4c(cccc42)-c2ccccc2N3c2cccc3ccccc23)cc1.
What is the InChIKey of 20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?
The InChIKey is RWOCKGJLAGNBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27BN2O/c1-2-12-29(13-3-1)31-24-25-40-34(26-27-46-40)42(31)44-38-21-9-7-19-35(38)43-41-33(18-11-23-39(41)44)32-17-6-8-20-37(32)45(43)36-22-10-15-28-14-4-5-16-30(28)36/h1-27H.
What are the key properties of 20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?
20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene has a molecular weight of 586.50 g/mol, XLogP of 9.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene is sourced from PubChem (CID 171728712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).