3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene

C28H20N4 — CID 138474724

IUPAC3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene
SMILESCc1c2ccccc2n2c3ccccc3c3ncncc3n3c4ccccc4c(C)c3c12
InChIInChI=1S/C28H20N4/c1-17-19-9-3-6-12-22(19)31-24-14-8-5-11-21(24)26-25(15-29-16-30-26)32-23-13-7-4-10-20(23)18(2)28(32)27(17)31/h3-16H,1-2H3
InChIKeyUCCUNGJQVYOSIQ-UHFFFAOYSA-N
MW412.50 g/mol
LogP6.77
Rot. Bonds

About 3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene

3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene (PubChem CID 138474724) has the molecular formula C28H20N4 and a molecular weight of 412.50 g/mol. Its IUPAC name is 3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

Compound Name3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene
PubChem CID138474724
Molecular FormulaC28H20N4
Molecular Weight412.50 g/mol
Exact Mass412.17
IUPAC Name3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene
SMILESCc1c2ccccc2n2c3ccccc3c3ncncc3n3c4ccccc4c(C)c3c12
InChIInChI=1S/C28H20N4/c1-17-19-9-3-6-12-22(19)31-24-14-8-5-11-21(24)26-25(15-29-16-30-26)32-23-13-7-4-10-20(23)18(2)28(32)27(17)31/h3-16H,1-2H3
InChIKeyUCCUNGJQVYOSIQ-UHFFFAOYSA-N
XLogP6.77
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene?
The IUPAC name of 3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene (CID 138474724) is 3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene.
What is the SMILES notation for 3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene?
The canonical SMILES for 3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene is Cc1c2ccccc2n2c3ccccc3c3ncncc3n3c4ccccc4c(C)c3c12.
What is the InChIKey of 3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene?
The InChIKey is UCCUNGJQVYOSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4/c1-17-19-9-3-6-12-22(19)31-24-14-8-5-11-21(24)26-25(15-29-16-30-26)32-23-13-7-4-10-20(23)18(2)28(32)27(17)31/h3-16H,1-2H3.
What are the key properties of 3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene?
3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 412.50 g/mol, XLogP of 6.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 138474724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).