15-(4,4,5,5-tetramethyl-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

C33H27BN2O2 — CID 71229967

IUPAC15-(4,4,5,5-tetramethyl-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
SMILESCC1(C)OB(c2ccc3c4ccc5ccccc5c4c4nc5c6ccccc6ccc5n4c3c2)OC1(C)C
InChIInChI=1S/C33H27BN2O2/c1-32(2)33(3,4)38-34(37-32)22-15-17-25-26-16-13-20-9-5-7-11-23(20)29(26)31-35-30-24-12-8-6-10-21(24)14-18-27(30)36(31)28(25)19-22/h5-19H,1-4H3
InChIKeyZOAHGBSHRUDPAE-UHFFFAOYSA-N
MW494.40 g/mol
LogP7.40
Rot. Bonds1

About 15-(4,4,5,5-tetramethyl-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-(4,4,5,5-tetramethyl-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 71229967) has the molecular formula C33H27BN2O2 and a molecular weight of 494.40 g/mol. Its IUPAC name is 15-(4,4,5,5-tetramethyl-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-(4,4,5,5-tetramethyl-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 CID71229967
Molecular FormulaC33H27BN2O2
Molecular Weight494.40 g/mol
Exact Mass494.22
IUPAC Name15-(4,4,5,5-tetramethyl-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
SMILESCC1(C)OB(c2ccc3c4ccc5ccccc5c4c4nc5c6ccccc6ccc5n4c3c2)OC1(C)C
InChIInChI=1S/C33H27BN2O2/c1-32(2)33(3,4)38-34(37-32)22-15-17-25-26-16-13-20-9-5-7-11-23(20)29(26)31-35-30-24-12-8-6-10-21(24)14-18-27(30)36(31)28(25)19-22/h5-19H,1-4H3
InChIKeyZOAHGBSHRUDPAE-UHFFFAOYSA-N
XLogP7.40
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 57.40
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-(4,4,5,5-tetramethyl-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-(4,4,5,5-tetramethyl-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-(4,4,5,5-tetramethyl-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 71229967) is 15-(4,4,5,5-tetramethyl-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-(4,4,5,5-tetramethyl-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-(4,4,5,5-tetramethyl-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 CC1(C)OB(c2ccc3c4ccc5ccccc5c4c4nc5c6ccccc6ccc5n4c3c2)OC1(C)C.
What is the InChIKey of 15-(4,4,5,5-tetramethyl-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 ZOAHGBSHRUDPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BN2O2/c1-32(2)33(3,4)38-34(37-32)22-15-17-25-26-16-13-20-9-5-7-11-23(20)29(26)31-35-30-24-12-8-6-10-21(24)14-18-27(30)36(31)28(25)19-22/h5-19H,1-4H3.
What are the key properties of 15-(4,4,5,5-tetramethyl-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-(4,4,5,5-tetramethyl-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 494.40 g/mol, XLogP of 7.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4,4,5,5-tetramethyl-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 71229967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).