3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C23H19N — CID 58049992

IUPAC3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESCc1c2c(cc3ccccc13)C(C)(C)c1c-2ncc2ccccc12
InChIInChI=1S/C23H19N/c1-14-17-10-6-4-8-15(17)12-19-20(14)22-21(23(19,2)3)18-11-7-5-9-16(18)13-24-22/h4-13H,1-3H3
InChIKeyOKCATOXTCCDVIG-UHFFFAOYSA-N
MW309.41 g/mol
LogP6.00
Rot. Bonds

About 3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 58049992) has the molecular formula C23H19N and a molecular weight of 309.41 g/mol. Its IUPAC name is 3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
PubChem CID58049992
Molecular FormulaC23H19N
Molecular Weight309.41 g/mol
Exact Mass309.15
IUPAC Name3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESCc1c2c(cc3ccccc13)C(C)(C)c1c-2ncc2ccccc12
InChIInChI=1S/C23H19N/c1-14-17-10-6-4-8-15(17)12-19-20(14)22-21(23(19,2)3)18-11-7-5-9-16(18)13-24-22/h4-13H,1-3H3
InChIKeyOKCATOXTCCDVIG-UHFFFAOYSA-N
XLogP6.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.41
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene with MolForge

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Related Compounds

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CID 157150942
16,16-dimethyl-24-selena-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17(22),18,20-undecaene
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4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)fluoren-2-yl]isoquinoline
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9,17,17-trimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 58050031
20-(2,2-dimethylpropyl)-16,16-dimethyl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17(22),18,20-undecaene
CID 164814946
ethane;4-methylisoquinolin-3-amine
CID 145004950
8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene
CID 123897654
20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 90148288
4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-diphenylpyridine
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12,12-dimethyl-9-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
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CID 167317379

Frequently Asked Questions

What is the IUPAC name of 3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The IUPAC name of 3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 58049992) is 3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.
What is the SMILES notation for 3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The canonical SMILES for 3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is Cc1c2c(cc3ccccc13)C(C)(C)c1c-2ncc2ccccc12.
What is the InChIKey of 3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The InChIKey is OKCATOXTCCDVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N/c1-14-17-10-6-4-8-15(17)12-19-20(14)22-21(23(19,2)3)18-11-7-5-9-16(18)13-24-22/h4-13H,1-3H3.
What are the key properties of 3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 309.41 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12,12-trimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 58049992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).