9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C37H37N — CID 170229984

IUPAC9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESC=c1c2c(C)c(C)cc(C)c2n2c3ccccc3c3c(CC(C)(C)C)cc(/C(=C\C)c4ccccc4)c1c32
InChIInChI=1S/C37H37N/c1-9-28(26-15-11-10-12-16-26)30-20-27(21-37(6,7)8)34-29-17-13-14-18-31(29)38-35-23(3)19-22(2)24(4)32(35)25(5)33(30)36(34)38/h9-20H,5,21H2,1-4,6-8H3/b28-9-
InChIKeyACOYBKCBBKYUQG-BMWVXGTQSA-N
MW495.71 g/mol
LogP9.49
Rot. Bonds3

About 9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 170229984) has the molecular formula C37H37N and a molecular weight of 495.71 g/mol. Its IUPAC name is 9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID170229984
Molecular FormulaC37H37N
Molecular Weight495.71 g/mol
Exact Mass495.29
IUPAC Name9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESC=c1c2c(C)c(C)cc(C)c2n2c3ccccc3c3c(CC(C)(C)C)cc(/C(=C\C)c4ccccc4)c1c32
InChIInChI=1S/C37H37N/c1-9-28(26-15-11-10-12-16-26)30-20-27(21-37(6,7)8)34-29-17-13-14-18-31(29)38-35-23(3)19-22(2)24(4)32(35)25(5)33(30)36(34)38/h9-20H,5,21H2,1-4,6-8H3/b28-9-
InChIKeyACOYBKCBBKYUQG-BMWVXGTQSA-N
XLogP9.49
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 170229984) is 9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is C=c1c2c(C)c(C)cc(C)c2n2c3ccccc3c3c(CC(C)(C)C)cc(/C(=C\C)c4ccccc4)c1c32.
What is the InChIKey of 9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The InChIKey is ACOYBKCBBKYUQG-BMWVXGTQSA-N. The full InChI is InChI=1S/C37H37N/c1-9-28(26-15-11-10-12-16-26)30-20-27(21-37(6,7)8)34-29-17-13-14-18-31(29)38-35-23(3)19-22(2)24(4)32(35)25(5)33(30)36(34)38/h9-20H,5,21H2,1-4,6-8H3/b28-9-.
What are the key properties of 9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 495.71 g/mol, XLogP of 9.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 170229984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).