28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene

C34H29N — CID 176880749

IUPAC28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESCC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)C(C)(C)c1cc2ccccc2cc1-5
InChIInChI=1S/C34H29N/c1-20(2)15-21-9-10-22-11-12-25-26-13-14-35-33-29-17-23-7-5-6-8-24(23)18-30(29)34(3,4)31(32(26)33)19-28(25)27(22)16-21/h5-14,16-20H,15H2,1-4H3
InChIKeyWQOULJWNLNZONF-UHFFFAOYSA-N
MW451.61 g/mol
LogP9.20
Rot. Bonds2

About 28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene

28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene (PubChem CID 176880749) has the molecular formula C34H29N and a molecular weight of 451.61 g/mol. Its IUPAC name is 28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene.

Molecular Properties

Compound Name28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
PubChem CID176880749
Molecular FormulaC34H29N
Molecular Weight451.61 g/mol
Exact Mass451.23
IUPAC Name28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESCC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)C(C)(C)c1cc2ccccc2cc1-5
InChIInChI=1S/C34H29N/c1-20(2)15-21-9-10-22-11-12-25-26-13-14-35-33-29-17-23-7-5-6-8-24(23)18-30(29)34(3,4)31(32(26)33)19-28(25)27(22)16-21/h5-14,16-20H,15H2,1-4H3
InChIKeyWQOULJWNLNZONF-UHFFFAOYSA-N
XLogP9.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene with MolForge

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Related Compounds

6,8,28,28-tetramethyl-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880757
CID 176880917
CID 176880917
CID 176880792
CID 176880792
CID 176881039
CID 176881039
4,6,20,20-tetramethyl-5,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene
CID 165170266
8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline
CID 157202673
17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene
CID 176880935
16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane
CID 90721632
CID 176881043
CID 176881043
15-cyclohexyl-12,12-dimethyl-16,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164748685
6-fluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880881
6-(4-tert-butylnaphthalen-2-yl)-16,16-dimethyl-13-(2-methylpropyl)-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 170545620

Frequently Asked Questions

What is the IUPAC name of 28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?
The IUPAC name of 28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene (CID 176880749) is 28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene.
What is the SMILES notation for 28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?
The canonical SMILES for 28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene is CC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)C(C)(C)c1cc2ccccc2cc1-5.
What is the InChIKey of 28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?
The InChIKey is WQOULJWNLNZONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N/c1-20(2)15-21-9-10-22-11-12-25-26-13-14-35-33-29-17-23-7-5-6-8-24(23)18-30(29)34(3,4)31(32(26)33)19-28(25)27(22)16-21/h5-14,16-20H,15H2,1-4H3.
What are the key properties of 28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?
28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene has a molecular weight of 451.61 g/mol, XLogP of 9.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene is sourced from PubChem (CID 176880749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).