N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine

C34H25N — CID 118215281

IUPACN,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine
SMILESC1=Cc2ccccc2C2C1=CC(N(c1ccccc1)c1ccccc1)=C1C=Cc3ccccc3C12
InChIInChI=1S/C34H25N/c1-3-13-27(14-4-1)35(28-15-5-2-6-16-28)32-23-26-20-19-24-11-7-9-17-29(24)33(26)34-30-18-10-8-12-25(30)21-22-31(32)34/h1-23,33-34H
InChIKeyWDKVUWAPFQAIRZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP8.64
Rot. Bonds3

About N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine

N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine (PubChem CID 118215281) has the molecular formula C34H25N and a molecular weight of 447.58 g/mol. Its IUPAC name is N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine.

Molecular Properties

Compound NameN,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine
PubChem CID118215281
Molecular FormulaC34H25N
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC NameN,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine
SMILESC1=Cc2ccccc2C2C1=CC(N(c1ccccc1)c1ccccc1)=C1C=Cc3ccccc3C12
InChIInChI=1S/C34H25N/c1-3-13-27(14-4-1)35(28-15-5-2-6-16-28)32-23-26-20-19-24-11-7-9-17-29(24)33(26)34-30-18-10-8-12-25(30)21-22-31(32)34/h1-23,33-34H
InChIKeyWDKVUWAPFQAIRZ-UHFFFAOYSA-N
XLogP8.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine?
The IUPAC name of N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine (CID 118215281) is N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine.
What is the SMILES notation for N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine?
The canonical SMILES for N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine is C1=Cc2ccccc2C2C1=CC(N(c1ccccc1)c1ccccc1)=C1C=Cc3ccccc3C12.
What is the InChIKey of N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine?
The InChIKey is WDKVUWAPFQAIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N/c1-3-13-27(14-4-1)35(28-15-5-2-6-16-28)32-23-26-20-19-24-11-7-9-17-29(24)33(26)34-30-18-10-8-12-25(30)21-22-31(32)34/h1-23,33-34H.
What are the key properties of N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine?
N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine has a molecular weight of 447.58 g/mol, XLogP of 8.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine is sourced from PubChem (CID 118215281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).