18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene

C28H20N4 — CID 164734168

IUPAC18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene
SMILESCc1cccc(C)c1-c1nc2cccc3c2n1c1ccccc1c1nc2ccccc2n31
InChIInChI=1S/C28H20N4/c1-17-9-7-10-18(2)25(17)28-30-21-13-8-16-24-26(21)32(28)22-14-5-3-11-19(22)27-29-20-12-4-6-15-23(20)31(24)27/h3-16H,1-2H3
InChIKeyXADQFQKQYRIHQG-UHFFFAOYSA-N
MW412.50 g/mol
LogP6.73
Rot. Bonds1

About 18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene

18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene (PubChem CID 164734168) has the molecular formula C28H20N4 and a molecular weight of 412.50 g/mol. Its IUPAC name is 18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene.

Molecular Properties

Compound Name18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene
PubChem CID164734168
Molecular FormulaC28H20N4
Molecular Weight412.50 g/mol
Exact Mass412.17
IUPAC Name18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene
SMILESCc1cccc(C)c1-c1nc2cccc3c2n1c1ccccc1c1nc2ccccc2n31
InChIInChI=1S/C28H20N4/c1-17-9-7-10-18(2)25(17)28-30-21-13-8-16-24-26(21)32(28)22-14-5-3-11-19(22)27-29-20-12-4-6-15-23(20)31(24)27/h3-16H,1-2H3
InChIKeyXADQFQKQYRIHQG-UHFFFAOYSA-N
XLogP6.73
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene with MolForge

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Related Compounds

2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene
CID 164734138
5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 118431332
2-methyl-6-(2,4,6-trimethylphenyl)benzimidazolo[1,2-c]quinazoline
CID 70652117
21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene
CID 146722032
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-ol
CID 146639537
ethane;4-methyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 145358346
6-tert-butyl-4-methylbenzimidazolo[1,2-c]quinazoline
CID 70652129
11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610874
CID 158880912
CID 158880912
6-(4-methoxyphenyl)benzimidazolo[1,2-c]quinazoline
CID 12826322
9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene
CID 122427077
10-(10-phenylanthracen-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037532

Frequently Asked Questions

What is the IUPAC name of 18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene?
The IUPAC name of 18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene (CID 164734168) is 18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene.
What is the SMILES notation for 18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene?
The canonical SMILES for 18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene is Cc1cccc(C)c1-c1nc2cccc3c2n1c1ccccc1c1nc2ccccc2n31.
What is the InChIKey of 18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene?
The InChIKey is XADQFQKQYRIHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4/c1-17-9-7-10-18(2)25(17)28-30-21-13-8-16-24-26(21)32(28)22-14-5-3-11-19(22)27-29-20-12-4-6-15-23(20)31(24)27/h3-16H,1-2H3.
What are the key properties of 18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene?
18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene has a molecular weight of 412.50 g/mol, XLogP of 6.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene is sourced from PubChem (CID 164734168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).