22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene

C48H35BN2O2 — CID 163685152

IUPAC22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
SMILESCC(C)(C)c1ccc2c(c1)B1c3cccc4c3N(c3ccccc3O4)c3cc(-c4ccccc4)cc(c31)N2c1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C48H35BN2O2/c1-48(2,3)34-22-25-38-37(29-34)49-36-15-11-19-44-47(36)51(39-16-8-10-18-43(39)53-44)41-27-33(30-12-5-4-6-13-30)26-40(46(41)49)50(38)35-23-20-31(21-24-35)45-28-32-14-7-9-17-42(32)52-45/h4-29H,1-3H3
InChIKeyJOFNTPXFZHBYPN-UHFFFAOYSA-N
MW682.63 g/mol
LogP11.25
Rot. Bonds3

About 22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene

22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene (PubChem CID 163685152) has the molecular formula C48H35BN2O2 and a molecular weight of 682.63 g/mol. Its IUPAC name is 22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene.

Molecular Properties

Compound Name22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
PubChem CID163685152
Molecular FormulaC48H35BN2O2
Molecular Weight682.63 g/mol
Exact Mass682.28
IUPAC Name22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
SMILESCC(C)(C)c1ccc2c(c1)B1c3cccc4c3N(c3ccccc3O4)c3cc(-c4ccccc4)cc(c31)N2c1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C48H35BN2O2/c1-48(2,3)34-22-25-38-37(29-34)49-36-15-11-19-44-47(36)51(39-16-8-10-18-43(39)53-44)41-27-33(30-12-5-4-6-13-30)26-40(46(41)49)50(38)35-23-20-31(21-24-35)45-28-32-14-7-9-17-42(32)52-45/h4-29H,1-3H3
InChIKeyJOFNTPXFZHBYPN-UHFFFAOYSA-N
XLogP11.25
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.63
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene with MolForge

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Related Compounds

6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene
CID 163970704
22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene
CID 163987405
5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,11-diamine
CID 170536574
7,27-bis(4-tert-butylphenyl)-4,10-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaene
CID 169068772
4-(1-benzofuran-2-yl)-8-[4-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
CID 171604931
8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-amine
CID 170653225
22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 163799937
17-(4-phenothiazin-10-ylphenyl)-7-oxa-27-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 140927455
17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
CID 169068707
18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
CID 171049844
14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene
CID 170544274
8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
CID 171049716

Frequently Asked Questions

What is the IUPAC name of 22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?
The IUPAC name of 22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene (CID 163685152) is 22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene.
What is the SMILES notation for 22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?
The canonical SMILES for 22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene is CC(C)(C)c1ccc2c(c1)B1c3cccc4c3N(c3ccccc3O4)c3cc(-c4ccccc4)cc(c31)N2c1ccc(-c2cc3ccccc3o2)cc1.
What is the InChIKey of 22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?
The InChIKey is JOFNTPXFZHBYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35BN2O2/c1-48(2,3)34-22-25-38-37(29-34)49-36-15-11-19-44-47(36)51(39-16-8-10-18-43(39)53-44)41-27-33(30-12-5-4-6-13-30)26-40(46(41)49)50(38)35-23-20-31(21-24-35)45-28-32-14-7-9-17-42(32)52-45/h4-29H,1-3H3.
What are the key properties of 22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?
22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene has a molecular weight of 682.63 g/mol, XLogP of 11.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-25-phenyl-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 163685152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).