14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene

C33H23N — CID 154935176

IUPAC14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene
SMILESCc1ccc(C2=CC3c4cc5ccccc5cc4N4c5cc6ccccc6cc5C(=C2)C34)cc1
InChIInChI=1S/C33H23N/c1-20-10-12-21(13-11-20)26-16-29-27-14-22-6-2-4-8-24(22)18-31(27)34-32-19-25-9-5-3-7-23(25)15-28(32)30(17-26)33(29)34/h2-19,29,33H,1H3
InChIKeyITPIQIMSUUDWPM-UHFFFAOYSA-N
MW433.55 g/mol
LogP8.40
Rot. Bonds1

About 14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene

14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene (PubChem CID 154935176) has the molecular formula C33H23N and a molecular weight of 433.55 g/mol. Its IUPAC name is 14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene.

Molecular Properties

Compound Name14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene
PubChem CID154935176
Molecular FormulaC33H23N
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene
SMILESCc1ccc(C2=CC3c4cc5ccccc5cc4N4c5cc6ccccc6cc5C(=C2)C34)cc1
InChIInChI=1S/C33H23N/c1-20-10-12-21(13-11-20)26-16-29-27-14-22-6-2-4-8-24(22)18-31(27)34-32-19-25-9-5-3-7-23(25)15-28(32)30(17-26)33(29)34/h2-19,29,33H,1H3
InChIKeyITPIQIMSUUDWPM-UHFFFAOYSA-N
XLogP8.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene?
The IUPAC name of 14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene (CID 154935176) is 14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene.
What is the SMILES notation for 14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene?
The canonical SMILES for 14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene is Cc1ccc(C2=CC3c4cc5ccccc5cc4N4c5cc6ccccc6cc5C(=C2)C34)cc1.
What is the InChIKey of 14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene?
The InChIKey is ITPIQIMSUUDWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N/c1-20-10-12-21(13-11-20)26-16-29-27-14-22-6-2-4-8-24(22)18-31(27)34-32-19-25-9-5-3-7-23(25)15-28(32)30(17-26)33(29)34/h2-19,29,33H,1H3.
What are the key properties of 14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene?
14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene has a molecular weight of 433.55 g/mol, XLogP of 8.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene is sourced from PubChem (CID 154935176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).