5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C35H29BN2O2 — CID 58037552

IUPAC5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4ccc5ccccc5c4)ccc2c2nc4ccccc4n32)OC1(C)C
InChIInChI=1S/C35H29BN2O2/c1-34(2)35(3,4)40-36(39-34)26-16-18-31-29(21-26)28-20-25(24-14-13-22-9-5-6-10-23(22)19-24)15-17-27(28)33-37-30-11-7-8-12-32(30)38(31)33/h5-21H,1-4H3
InChIKeyPKKUTSCWJQCCGY-UHFFFAOYSA-N
MW520.44 g/mol
LogP7.91
Rot. Bonds2

About 5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 58037552) has the molecular formula C35H29BN2O2 and a molecular weight of 520.44 g/mol. Its IUPAC name is 5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
PubChem CID58037552
Molecular FormulaC35H29BN2O2
Molecular Weight520.44 g/mol
Exact Mass520.23
IUPAC Name5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4ccc5ccccc5c4)ccc2c2nc4ccccc4n32)OC1(C)C
InChIInChI=1S/C35H29BN2O2/c1-34(2)35(3,4)40-36(39-34)26-16-18-31-29(21-26)28-20-25(24-14-13-22-9-5-6-10-23(22)19-24)15-17-27(28)33-37-30-11-7-8-12-32(30)38(31)33/h5-21H,1-4H3
InChIKeyPKKUTSCWJQCCGY-UHFFFAOYSA-N
XLogP7.91
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The IUPAC name of 5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 58037552) is 5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is CC1(C)OB(c2ccc3c(c2)c2cc(-c4ccc5ccccc5c4)ccc2c2nc4ccccc4n32)OC1(C)C.
What is the InChIKey of 5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The InChIKey is PKKUTSCWJQCCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BN2O2/c1-34(2)35(3,4)40-36(39-34)26-16-18-31-29(21-26)28-20-25(24-14-13-22-9-5-6-10-23(22)19-24)15-17-27(28)33-37-30-11-7-8-12-32(30)38(31)33/h5-21H,1-4H3.
What are the key properties of 5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 520.44 g/mol, XLogP of 7.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 58037552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).