pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine

C20H16N2 — CID 24813236

IUPACpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine
SMILESNc1cccc2c1C1c3ccccc3C2c2cccc(N)c21
InChIInChI=1S/C20H16N2/c21-15-9-3-7-13-17-11-5-1-2-6-12(11)20(18(13)15)19-14(17)8-4-10-16(19)22/h1-10,17,20H,21-22H2
InChIKeyPVLNBQVAUBNUGG-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.84
Rot. Bonds

About pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine

pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine (PubChem CID 24813236) has the molecular formula C20H16N2 and a molecular weight of 284.36 g/mol. Its IUPAC name is pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine.

Molecular Properties

Compound Namepentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine
PubChem CID24813236
Molecular FormulaC20H16N2
Molecular Weight284.36 g/mol
Exact Mass284.13
IUPAC Namepentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine
SMILESNc1cccc2c1C1c3ccccc3C2c2cccc(N)c21
InChIInChI=1S/C20H16N2/c21-15-9-3-7-13-17-11-5-1-2-6-12(11)20(18(13)15)19-14(17)8-4-10-16(19)22/h1-10,17,20H,21-22H2
InChIKeyPVLNBQVAUBNUGG-UHFFFAOYSA-N
XLogP3.84
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine?
The IUPAC name of pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine (CID 24813236) is pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine.
What is the SMILES notation for pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine?
The canonical SMILES for pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine is Nc1cccc2c1C1c3ccccc3C2c2cccc(N)c21.
What is the InChIKey of pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine?
The InChIKey is PVLNBQVAUBNUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2/c21-15-9-3-7-13-17-11-5-1-2-6-12(11)20(18(13)15)19-14(17)8-4-10-16(19)22/h1-10,17,20H,21-22H2.
What are the key properties of pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine?
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine has a molecular weight of 284.36 g/mol, XLogP of 3.84, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,13-diamine is sourced from PubChem (CID 24813236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).