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

C43H30BNO — CID 148569799

IUPAC11-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
SMILESCc1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1cc(-c4ccccc4)ccc1B3c1cc(-c3ccccc3)ccc1O2
InChIInChI=1S/C43H30BNO/c1-29-25-40-43-42(26-29)46-41-24-22-33(30-13-5-2-6-14-30)27-37(41)44(43)36-23-21-34(31-15-7-3-8-16-31)28-39(36)45(40)38-20-12-11-19-35(38)32-17-9-4-10-18-32/h2-28H,1H3
InChIKeyMWQQYQKYRQIXEW-UHFFFAOYSA-N
MW587.53 g/mol
LogP9.40
Rot. Bonds4

About 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

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 (PubChem CID 148569799) has the molecular formula C43H30BNO and a molecular weight of 587.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID148569799
Molecular FormulaC43H30BNO
Molecular Weight587.53 g/mol
Exact Mass587.24
IUPAC Name11-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
SMILESCc1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1cc(-c4ccccc4)ccc1B3c1cc(-c3ccccc3)ccc1O2
InChIInChI=1S/C43H30BNO/c1-29-25-40-43-42(26-29)46-41-24-22-33(30-13-5-2-6-14-30)27-37(41)44(43)36-23-21-34(31-15-7-3-8-16-31)28-39(36)45(40)38-20-12-11-19-35(38)32-17-9-4-10-18-32/h2-28H,1H3
InChIKeyMWQQYQKYRQIXEW-UHFFFAOYSA-N
XLogP9.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene
CID 169042379
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
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
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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-nonaene
CID 167381304
11-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-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 169038349
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-carbazol-9-yl-5,17-bis(8-phenyldibenzofuran-2-yl)-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 174089618
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
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(3-phenylphenyl)-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-nonaene
CID 167381220
8-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-14-(2-phenylphenyl)-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-nonaene-5,17-diamine;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-phenylphenyl)-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-nonaene;11-methyl-4,18-diphenyl-8-(2-phenylphenyl)-14-(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 158425179

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1cc(-c4ccccc4)ccc1B3c1cc(-c3ccccc3)ccc1O2.
What is the InChIKey of 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?
The InChIKey is MWQQYQKYRQIXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30BNO/c1-29-25-40-43-42(26-29)46-41-24-22-33(30-13-5-2-6-14-30)27-37(41)44(43)36-23-21-34(31-15-7-3-8-16-31)28-39(36)45(40)38-20-12-11-19-35(38)32-17-9-4-10-18-32/h2-28H,1H3.
What are the key properties of 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?
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 has a molecular weight of 587.53 g/mol, XLogP of 9.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148569799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).