5-phenyl-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

C31H27BN2O2 — CID 58037583

IUPAC5-phenyl-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(-c4ccccc4)ccc2c2nc4ccccc4n32)OC1(C)C
InChIInChI=1S/C31H27BN2O2/c1-30(2)31(3,4)36-32(35-30)22-15-17-27-25(19-22)24-18-21(20-10-6-5-7-11-20)14-16-23(24)29-33-26-12-8-9-13-28(26)34(27)29/h5-19H,1-4H3
InChIKeyGRSFJPUBFCSNNM-UHFFFAOYSA-N
MW470.38 g/mol
LogP6.76
Rot. Bonds2

About 5-phenyl-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-phenyl-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 58037583) has the molecular formula C31H27BN2O2 and a molecular weight of 470.38 g/mol. Its IUPAC name is 5-phenyl-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-phenyl-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 CID58037583
Molecular FormulaC31H27BN2O2
Molecular Weight470.38 g/mol
Exact Mass470.22
IUPAC Name5-phenyl-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(-c4ccccc4)ccc2c2nc4ccccc4n32)OC1(C)C
InChIInChI=1S/C31H27BN2O2/c1-30(2)31(3,4)36-32(35-30)22-15-17-27-25(19-22)24-18-21(20-10-6-5-7-11-20)14-16-23(24)29-33-26-12-8-9-13-28(26)34(27)29/h5-19H,1-4H3
InChIKeyGRSFJPUBFCSNNM-UHFFFAOYSA-N
XLogP6.76
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 56.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-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-phenyl-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 58037583) is 5-phenyl-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-phenyl-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-phenyl-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(-c4ccccc4)ccc2c2nc4ccccc4n32)OC1(C)C.
What is the InChIKey of 5-phenyl-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 GRSFJPUBFCSNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BN2O2/c1-30(2)31(3,4)36-32(35-30)22-15-17-27-25(19-22)24-18-21(20-10-6-5-7-11-20)14-16-23(24)29-33-26-12-8-9-13-28(26)34(27)29/h5-19H,1-4H3.
What are the key properties of 5-phenyl-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-phenyl-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 470.38 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-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 58037583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).