15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene

C32H23BN2O2 — CID 89391825

IUPAC15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene
SMILESC=C1OB(c2ccc3c4ccc5ccccc5c4c4nc5c6ccccc6ccc5n4c3c2)OC1(C)C
InChIInChI=1S/C32H23BN2O2/c1-19-32(2,3)37-33(36-19)22-14-16-25-26-15-12-20-8-4-6-10-23(20)29(26)31-34-30-24-11-7-5-9-21(24)13-17-27(30)35(31)28(25)18-22/h4-18H,1H2,2-3H3
InChIKeyPMPHEAQWWHKASW-UHFFFAOYSA-N
MW478.36 g/mol
LogP7.13
Rot. Bonds1

About 15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene

15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene (PubChem CID 89391825) has the molecular formula C32H23BN2O2 and a molecular weight of 478.36 g/mol. Its IUPAC name is 15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene.

Molecular Properties

Compound Name15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene
PubChem CID89391825
Molecular FormulaC32H23BN2O2
Molecular Weight478.36 g/mol
Exact Mass478.19
IUPAC Name15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene
SMILESC=C1OB(c2ccc3c4ccc5ccccc5c4c4nc5c6ccccc6ccc5n4c3c2)OC1(C)C
InChIInChI=1S/C32H23BN2O2/c1-19-32(2,3)37-33(36-19)22-14-16-25-26-15-12-20-8-4-6-10-23(20)29(26)31-34-30-24-11-7-5-9-21(24)13-17-27(30)35(31)28(25)18-22/h4-18H,1H2,2-3H3
InChIKeyPMPHEAQWWHKASW-UHFFFAOYSA-N
XLogP7.13
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.36
LogP ≤ 57.13
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-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene?
The IUPAC name of 15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene (CID 89391825) is 15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene.
What is the SMILES notation for 15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene?
The canonical SMILES for 15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene is C=C1OB(c2ccc3c4ccc5ccccc5c4c4nc5c6ccccc6ccc5n4c3c2)OC1(C)C.
What is the InChIKey of 15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene?
The InChIKey is PMPHEAQWWHKASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BN2O2/c1-19-32(2,3)37-33(36-19)22-14-16-25-26-15-12-20-8-4-6-10-23(20)29(26)31-34-30-24-11-7-5-9-21(24)13-17-27(30)35(31)28(25)18-22/h4-18H,1H2,2-3H3.
What are the key properties of 15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene?
15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene has a molecular weight of 478.36 g/mol, XLogP of 7.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene is sourced from PubChem (CID 89391825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).