7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene

C30H32N4 — CID 70651869

IUPAC7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene
SMILESCn1c2ccccc2c2cc3c(cc21)nc1c2ccc(C(C)(C)C)nc2cc(CC(C)(C)C)n31
InChIInChI=1S/C30H32N4/c1-29(2,3)17-18-14-22-20(12-13-27(31-22)30(4,5)6)28-32-23-16-25-21(15-26(23)34(18)28)19-10-8-9-11-24(19)33(25)7/h8-16H,17H2,1-7H3
InChIKeyGVGHGRBIEZHCKF-UHFFFAOYSA-N
MW448.61 g/mol
LogP7.57
Rot. Bonds1

About 7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene

7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene (PubChem CID 70651869) has the molecular formula C30H32N4 and a molecular weight of 448.61 g/mol. Its IUPAC name is 7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene
PubChem CID70651869
Molecular FormulaC30H32N4
Molecular Weight448.61 g/mol
Exact Mass448.26
IUPAC Name7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene
SMILESCn1c2ccccc2c2cc3c(cc21)nc1c2ccc(C(C)(C)C)nc2cc(CC(C)(C)C)n31
InChIInChI=1S/C30H32N4/c1-29(2,3)17-18-14-22-20(12-13-27(31-22)30(4,5)6)28-32-23-16-25-21(15-26(23)34(18)28)19-10-8-9-11-24(19)33(25)7/h8-16H,17H2,1-7H3
InChIKeyGVGHGRBIEZHCKF-UHFFFAOYSA-N
XLogP7.57
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene?
The IUPAC name of 7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene (CID 70651869) is 7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene.
What is the SMILES notation for 7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene?
The canonical SMILES for 7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene is Cn1c2ccccc2c2cc3c(cc21)nc1c2ccc(C(C)(C)C)nc2cc(CC(C)(C)C)n31.
What is the InChIKey of 7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene?
The InChIKey is GVGHGRBIEZHCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4/c1-29(2,3)17-18-14-22-20(12-13-27(31-22)30(4,5)6)28-32-23-16-25-21(15-26(23)34(18)28)19-10-8-9-11-24(19)33(25)7/h8-16H,17H2,1-7H3.
What are the key properties of 7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene?
7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene has a molecular weight of 448.61 g/mol, XLogP of 7.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene is sourced from PubChem (CID 70651869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).