9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene

C30H22N2 — CID 145280501

IUPAC9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene
SMILESC1=CC2=C(CC1)c1c(c3ccccc3c3[nH]c4ccccc4c13)C1c3ccccc3NC21
InChIInChI=1S/C30H22N2/c1-3-11-19-17(9-1)25-26(28-22-14-6-8-16-24(22)31-29(19)28)18-10-2-4-12-20(18)30-27(25)21-13-5-7-15-23(21)32-30/h1,3-9,11-16,27,30-32H,2,10H2
InChIKeyHOBVKZGVTMTRJH-UHFFFAOYSA-N
MW410.52 g/mol
LogP7.52
Rot. Bonds

About 9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene

9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene (PubChem CID 145280501) has the molecular formula C30H22N2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene.

Molecular Properties

Compound Name9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene
PubChem CID145280501
Molecular FormulaC30H22N2
Molecular Weight410.52 g/mol
Exact Mass410.18
IUPAC Name9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene
SMILESC1=CC2=C(CC1)c1c(c3ccccc3c3[nH]c4ccccc4c13)C1c3ccccc3NC21
InChIInChI=1S/C30H22N2/c1-3-11-19-17(9-1)25-26(28-22-14-6-8-16-24(22)31-29(19)28)18-10-2-4-12-20(18)30-27(25)21-13-5-7-15-23(21)32-30/h1,3-9,11-16,27,30-32H,2,10H2
InChIKeyHOBVKZGVTMTRJH-UHFFFAOYSA-N
XLogP7.52
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene?
The IUPAC name of 9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene (CID 145280501) is 9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene.
What is the SMILES notation for 9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene?
The canonical SMILES for 9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene is C1=CC2=C(CC1)c1c(c3ccccc3c3[nH]c4ccccc4c13)C1c3ccccc3NC21.
What is the InChIKey of 9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene?
The InChIKey is HOBVKZGVTMTRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2/c1-3-11-19-17(9-1)25-26(28-22-14-6-8-16-24(22)31-29(19)28)18-10-2-4-12-20(18)30-27(25)21-13-5-7-15-23(21)32-30/h1,3-9,11-16,27,30-32H,2,10H2.
What are the key properties of 9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene?
9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene has a molecular weight of 410.52 g/mol, XLogP of 7.52, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,27(32),28-tridecaene is sourced from PubChem (CID 145280501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).