24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene

C31H22N2 — CID 140949125

IUPAC24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene
SMILESCc1cccc(C)c1-c1cnc2c3ccccc3c3ccc4c5ccccc5ccc4c3n12
InChIInChI=1S/C31H22N2/c1-19-8-7-9-20(2)29(19)28-18-32-31-27-13-6-5-12-23(27)26-17-16-24-22-11-4-3-10-21(22)14-15-25(24)30(26)33(28)31/h3-18H,1-2H3
InChIKeyVWUSRZVLYAMWMD-UHFFFAOYSA-N
MW422.53 g/mol
LogP8.23
Rot. Bonds1

About 24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene

24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene (PubChem CID 140949125) has the molecular formula C31H22N2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene.

Molecular Properties

Compound Name24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene
PubChem CID140949125
Molecular FormulaC31H22N2
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene
SMILESCc1cccc(C)c1-c1cnc2c3ccccc3c3ccc4c5ccccc5ccc4c3n12
InChIInChI=1S/C31H22N2/c1-19-8-7-9-20(2)29(19)28-18-32-31-27-13-6-5-12-23(27)26-17-16-24-22-11-4-3-10-21(22)14-15-25(24)30(26)33(28)31/h3-18H,1-2H3
InChIKeyVWUSRZVLYAMWMD-UHFFFAOYSA-N
XLogP8.23
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene with MolForge

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Related Compounds

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CID 140948797
8-(2,6-dimethylphenyl)-3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-yl)-3,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene
CID 58162820
3-(2,6-dimethylphenyl)-7,10-dimethylimidazo[1,2-f]phenanthridine
CID 142744310
3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610768
3-(2,3,4,5,6-pentamethylphenyl)imidazo[1,2-f]phenanthridine
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methane;1-methylphenanthrene
CID 175001905
CID 159598557
CID 159598557
3-(2,6-dimethylphenyl)-11-[5-(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxyimidazo[1,2-f]phenanthridine
CID 154610637
3,5-dibromoimidazo[1,2-f]phenanthridine
CID 118915715
10-benzyl-3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridine
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Frequently Asked Questions

What is the IUPAC name of 24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene?
The IUPAC name of 24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene (CID 140949125) is 24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene.
What is the SMILES notation for 24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene?
The canonical SMILES for 24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene is Cc1cccc(C)c1-c1cnc2c3ccccc3c3ccc4c5ccccc5ccc4c3n12.
What is the InChIKey of 24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene?
The InChIKey is VWUSRZVLYAMWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2/c1-19-8-7-9-20(2)29(19)28-18-32-31-27-13-6-5-12-23(27)26-17-16-24-22-11-4-3-10-21(22)14-15-25(24)30(26)33(28)31/h3-18H,1-2H3.
What are the key properties of 24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene?
24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene has a molecular weight of 422.53 g/mol, XLogP of 8.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene is sourced from PubChem (CID 140949125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).