5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene

C34H22BNO — CID 156665703

IUPAC5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene
SMILESc1cc(-c2ccc3c(c2)-c2ccccc2N2B3Oc3ccccc32)cc(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C34H22BNO/c1-2-9-24-20-27(17-16-23(24)8-1)25-10-7-11-26(21-25)28-18-19-31-30(22-28)29-12-3-4-13-32(29)36-33-14-5-6-15-34(33)37-35(31)36/h1-22H
InChIKeyPSYOGUWMHUBXBA-UHFFFAOYSA-N
MW471.37 g/mol
LogP8.08
Rot. Bonds2

About 5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene

5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene (PubChem CID 156665703) has the molecular formula C34H22BNO and a molecular weight of 471.37 g/mol. Its IUPAC name is 5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene
PubChem CID156665703
Molecular FormulaC34H22BNO
Molecular Weight471.37 g/mol
Exact Mass471.18
IUPAC Name5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene
SMILESc1cc(-c2ccc3c(c2)-c2ccccc2N2B3Oc3ccccc32)cc(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C34H22BNO/c1-2-9-24-20-27(17-16-23(24)8-1)25-10-7-11-26(21-25)28-18-19-31-30(22-28)29-12-3-4-13-32(29)36-33-14-5-6-15-34(33)37-35(31)36/h1-22H
InChIKeyPSYOGUWMHUBXBA-UHFFFAOYSA-N
XLogP8.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene with MolForge

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Related Compounds

10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
CID 156665746
5-[3,5-bis(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-dodecaen-10-yl)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-dodecaene
CID 140834979
benzo[f]azulene
CID 13065869
4-naphthalen-2-yl-14-phenyl-18-(3-triphenylen-2-ylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8,10,12,16,18-nonaene
CID 121400657
1-(3-naphthalen-2-ylphenyl)naphthalene
CID 153293143
18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
CID 161139543
18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
CID 156665767
10-(3,5-dinaphthalen-2-ylphenyl)phenoxazine
CID 58251173
2-[4-(4-naphthalen-2-ylphenyl)phenyl]fluoranthene
CID 140801763
10,18-bis(6-phenylnaphthalen-2-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
CID 122629635
2-naphthalen-2-yl-7-(3-naphthalen-2-ylphenyl)phenanthrene
CID 59399010
3-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]fluoranthene
CID 59524105

Frequently Asked Questions

What is the IUPAC name of 5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene?
The IUPAC name of 5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene (CID 156665703) is 5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene.
What is the SMILES notation for 5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene?
The canonical SMILES for 5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene is c1cc(-c2ccc3c(c2)-c2ccccc2N2B3Oc3ccccc32)cc(-c2ccc3ccccc3c2)c1.
What is the InChIKey of 5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene?
The InChIKey is PSYOGUWMHUBXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22BNO/c1-2-9-24-20-27(17-16-23(24)8-1)25-10-7-11-26(21-25)28-18-19-31-30(22-28)29-12-3-4-13-32(29)36-33-14-5-6-15-34(33)37-35(31)36/h1-22H.
What are the key properties of 5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene?
5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene has a molecular weight of 471.37 g/mol, XLogP of 8.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 156665703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).