15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

C32H27BN2O2 — CID 140781730

IUPAC15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4c4c3ccc3ccc5cccnc5c34)cc2)OC1(C)C
InChIInChI=1S/C32H27BN2O2/c1-31(2)32(3,4)37-33(36-31)23-16-13-22(14-17-23)29-25-18-15-20-11-12-21-8-7-19-34-30(21)27(20)28(25)24-9-5-6-10-26(24)35-29/h5-19H,1-4H3
InChIKeyPQQWKIOSTWCMRH-UHFFFAOYSA-N
MW482.39 g/mol
LogP7.06
Rot. Bonds2

About 15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (PubChem CID 140781730) has the molecular formula C32H27BN2O2 and a molecular weight of 482.39 g/mol. Its IUPAC name is 15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
PubChem CID140781730
Molecular FormulaC32H27BN2O2
Molecular Weight482.39 g/mol
Exact Mass482.22
IUPAC Name15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4c4c3ccc3ccc5cccnc5c34)cc2)OC1(C)C
InChIInChI=1S/C32H27BN2O2/c1-31(2)32(3,4)37-33(36-31)23-16-13-22(14-17-23)29-25-18-15-20-11-12-21-8-7-19-34-30(21)27(20)28(25)24-9-5-6-10-26(24)35-29/h5-19H,1-4H3
InChIKeyPQQWKIOSTWCMRH-UHFFFAOYSA-N
XLogP7.06
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 57.06
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 15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
The IUPAC name of 15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (CID 140781730) is 15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.
What is the SMILES notation for 15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
The canonical SMILES for 15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is CC1(C)OB(c2ccc(-c3nc4ccccc4c4c3ccc3ccc5cccnc5c34)cc2)OC1(C)C.
What is the InChIKey of 15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
The InChIKey is PQQWKIOSTWCMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BN2O2/c1-31(2)32(3,4)37-33(36-31)23-16-13-22(14-17-23)29-25-18-15-20-11-12-21-8-7-19-34-30(21)27(20)28(25)24-9-5-6-10-26(24)35-29/h5-19H,1-4H3.
What are the key properties of 15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene has a molecular weight of 482.39 g/mol, XLogP of 7.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 140781730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).