11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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

C53H36BNO — CID 147174765

IUPAC11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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
SMILESCc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1cccc4ccccc14)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1O2
InChIInChI=1S/C53H36BNO/c1-35-30-50-53-52(31-35)56-51-29-26-42(38-18-9-4-10-19-38)34-47(51)54(53)46-33-41(37-16-7-3-8-17-37)25-28-49(46)55(50)48-27-24-40(36-14-5-2-6-15-36)32-45(48)44-23-13-21-39-20-11-12-22-43(39)44/h2-34H,1H3
InChIKeyBYKNIQMKAXCNHG-UHFFFAOYSA-N
MW713.69 g/mol
LogP12.22
Rot. Bonds5

About 11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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

11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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 (PubChem CID 147174765) has the molecular formula C53H36BNO and a molecular weight of 713.69 g/mol. Its IUPAC name is 11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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.

Molecular Properties

Compound Name11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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
PubChem CID147174765
Molecular FormulaC53H36BNO
Molecular Weight713.69 g/mol
Exact Mass713.29
IUPAC Name11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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
SMILESCc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1cccc4ccccc14)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1O2
InChIInChI=1S/C53H36BNO/c1-35-30-50-53-52(31-35)56-51-29-26-42(38-18-9-4-10-19-38)34-47(51)54(53)46-33-41(37-16-7-3-8-17-37)25-28-49(46)55(50)48-27-24-40(36-14-5-2-6-15-36)32-45(48)44-23-13-21-39-20-11-12-22-43(39)44/h2-34H,1H3
InChIKeyBYKNIQMKAXCNHG-UHFFFAOYSA-N
XLogP12.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.69
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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 with MolForge

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Related Compounds

14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-4,18-diphenyl-8-oxa-14-aza-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
CID 149366469
11-methyl-4,17-diphenyl-14-(2-phenylphenyl)-8-oxa-14-aza-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
CID 148569799
24-methyl-6,11,17-triphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637364
14-[2-(3,5-ditert-butylphenyl)-4-phenylphenyl]-11-methyl-N,N,18-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 146958531
15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine
CID 153312339
11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-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
CID 176735835
14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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
CID 169038382
11-methyl-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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
CID 165152756
9,16-ditert-butyl-32-(2,6-dinaphthalen-2-ylphenyl)-12,12,13,13-tetramethyl-26-phenyl-23-oxa-32-aza-1-boraoctacyclo[17.10.2.12,6.13,28.17,11.114,18.022,30.024,29]pentatriaconta-2,4,6(35),7(34),8,10,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaene
CID 174103460
8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-4,18-diphenyl-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
CID 171422559
14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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
CID 169038268
4,14-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 123449236

Frequently Asked Questions

What is the IUPAC name of 11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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?
The IUPAC name of 11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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 (CID 147174765) is 11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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.
What is the SMILES notation for 11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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?
The canonical SMILES for 11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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 is Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1cccc4ccccc14)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1O2.
What is the InChIKey of 11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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?
The InChIKey is BYKNIQMKAXCNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36BNO/c1-35-30-50-53-52(31-35)56-51-29-26-42(38-18-9-4-10-19-38)34-47(51)54(53)46-33-41(37-16-7-3-8-17-37)25-28-49(46)55(50)48-27-24-40(36-14-5-2-6-15-36)32-45(48)44-23-13-21-39-20-11-12-22-43(39)44/h2-34H,1H3.
What are the key properties of 11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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?
11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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 has a molecular weight of 713.69 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-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 is sourced from PubChem (CID 147174765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).