N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline

C35H29NO — CID 23550855

IUPACN,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline
SMILESCN(C)c1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2CC4)cc1
InChIInChI=1S/C35H29NO/c1-36(2)27-19-17-26(18-20-27)35(25-11-4-3-5-12-25)23-22-32-30-21-16-24-10-6-7-13-28(24)33(30)29-14-8-9-15-31(29)34(32)37-35/h3-15,17-20,22-23H,16,21H2,1-2H3
InChIKeyUZUHHPVSIGGXPK-UHFFFAOYSA-N
MW479.62 g/mol
LogP8.02
Rot. Bonds3

About N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline

N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline (PubChem CID 23550855) has the molecular formula C35H29NO and a molecular weight of 479.62 g/mol. Its IUPAC name is N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline
PubChem CID23550855
Molecular FormulaC35H29NO
Molecular Weight479.62 g/mol
Exact Mass479.22
IUPAC NameN,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline
SMILESCN(C)c1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2CC4)cc1
InChIInChI=1S/C35H29NO/c1-36(2)27-19-17-26(18-20-27)35(25-11-4-3-5-12-25)23-22-32-30-21-16-24-10-6-7-13-28(24)33(30)29-14-8-9-15-31(29)34(32)37-35/h3-15,17-20,22-23H,16,21H2,1-2H3
InChIKeyUZUHHPVSIGGXPK-UHFFFAOYSA-N
XLogP8.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline (CID 23550855) is N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline is CN(C)c1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2CC4)cc1.
What is the InChIKey of N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline?
The InChIKey is UZUHHPVSIGGXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO/c1-36(2)27-19-17-26(18-20-27)35(25-11-4-3-5-12-25)23-22-32-30-21-16-24-10-6-7-13-28(24)33(30)29-14-8-9-15-31(29)34(32)37-35/h3-15,17-20,22-23H,16,21H2,1-2H3.
What are the key properties of N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline?
N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline has a molecular weight of 479.62 g/mol, XLogP of 8.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline is sourced from PubChem (CID 23550855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).