19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene

C29H21N — CID 126738032

IUPAC19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1c1[nH]c2ccccc2c31
InChIInChI=1S/C29H21N/c1-29(2)23-13-7-5-9-17(23)19-15-16-22-25(27(19)29)18-10-3-4-11-20(18)28-26(22)21-12-6-8-14-24(21)30-28/h3-16,30H,1-2H3
InChIKeyMXCOFOJQECEBAD-UHFFFAOYSA-N
MW383.49 g/mol
LogP7.93
Rot. Bonds

About 19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene

19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene (PubChem CID 126738032) has the molecular formula C29H21N and a molecular weight of 383.49 g/mol. Its IUPAC name is 19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

Compound Name19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
PubChem CID126738032
Molecular FormulaC29H21N
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Name19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1c1[nH]c2ccccc2c31
InChIInChI=1S/C29H21N/c1-29(2)23-13-7-5-9-17(23)19-15-16-22-25(27(19)29)18-10-3-4-11-20(18)28-26(22)21-12-6-8-14-24(21)30-28/h3-16,30H,1-2H3
InChIKeyMXCOFOJQECEBAD-UHFFFAOYSA-N
XLogP7.93
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?
The IUPAC name of 19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene (CID 126738032) is 19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene.
What is the SMILES notation for 19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?
The canonical SMILES for 19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene is CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1c1[nH]c2ccccc2c31.
What is the InChIKey of 19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?
The InChIKey is MXCOFOJQECEBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N/c1-29(2)23-13-7-5-9-17(23)19-15-16-22-25(27(19)29)18-10-3-4-11-20(18)28-26(22)21-12-6-8-14-24(21)30-28/h3-16,30H,1-2H3.
What are the key properties of 19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?
19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene has a molecular weight of 383.49 g/mol, XLogP of 7.93, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 126738032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).