25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene

C30H31N — CID 170016851

IUPAC25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene
SMILESCCn1c2ccc3c(c2c2c4ccccc4c4ccccc4c21)C(C)(C)CCC3(C)C
InChIInChI=1S/C30H31N/c1-6-31-24-16-15-23-27(30(4,5)18-17-29(23,2)3)26(24)25-21-13-9-7-11-19(21)20-12-8-10-14-22(20)28(25)31/h7-16H,6,17-18H2,1-5H3
InChIKeyKECYREKWUPIPAB-UHFFFAOYSA-N
MW405.59 g/mol
LogP8.47
Rot. Bonds1

About 25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene

25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene (PubChem CID 170016851) has the molecular formula C30H31N and a molecular weight of 405.59 g/mol. Its IUPAC name is 25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene.

Molecular Properties

Compound Name25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene
PubChem CID170016851
Molecular FormulaC30H31N
Molecular Weight405.59 g/mol
Exact Mass405.25
IUPAC Name25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene
SMILESCCn1c2ccc3c(c2c2c4ccccc4c4ccccc4c21)C(C)(C)CCC3(C)C
InChIInChI=1S/C30H31N/c1-6-31-24-16-15-23-27(30(4,5)18-17-29(23,2)3)26(24)25-21-13-9-7-11-19(21)20-12-8-10-14-22(20)28(25)31/h7-16H,6,17-18H2,1-5H3
InChIKeyKECYREKWUPIPAB-UHFFFAOYSA-N
XLogP8.47
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene?
The IUPAC name of 25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene (CID 170016851) is 25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene.
What is the SMILES notation for 25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene?
The canonical SMILES for 25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene is CCn1c2ccc3c(c2c2c4ccccc4c4ccccc4c21)C(C)(C)CCC3(C)C.
What is the InChIKey of 25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene?
The InChIKey is KECYREKWUPIPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N/c1-6-31-24-16-15-23-27(30(4,5)18-17-29(23,2)3)26(24)25-21-13-9-7-11-19(21)20-12-8-10-14-22(20)28(25)31/h7-16H,6,17-18H2,1-5H3.
What are the key properties of 25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene?
25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene has a molecular weight of 405.59 g/mol, XLogP of 8.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 25-ethyl-17,17,20,20-tetramethyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16(21),22-decaene is sourced from PubChem (CID 170016851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).