12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine

C36H32N2 — CID 174859774

IUPAC12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine
SMILESC1=CC2=C(CC1)C(Cc1ccccc1)Cc1c2ccc2cc(C3CC3)ccc12.c1cnc2ccncc2c1
InChIInChI=1S/C28H26.C8H6N2/c1-2-6-19(7-3-1)16-23-18-28-25-14-12-21(20-10-11-20)17-22(25)13-15-27(28)26-9-5-4-8-24(23)26;1-2-7-6-9-5-3-8(7)10-4-1/h1-3,5-7,9,12-15,17,20,23H,4,8,10-11,16,18H2;1-6H
InChIKeyPGMVGRHQFPVRKT-UHFFFAOYSA-N
MW492.67 g/mol
LogP8.87
Rot. Bonds3

About 12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine

12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine (PubChem CID 174859774) has the molecular formula C36H32N2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine.

Molecular Properties

Compound Name12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine
PubChem CID174859774
Molecular FormulaC36H32N2
Molecular Weight492.67 g/mol
Exact Mass492.26
IUPAC Name12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine
SMILESC1=CC2=C(CC1)C(Cc1ccccc1)Cc1c2ccc2cc(C3CC3)ccc12.c1cnc2ccncc2c1
InChIInChI=1S/C28H26.C8H6N2/c1-2-6-19(7-3-1)16-23-18-28-25-14-12-21(20-10-11-20)17-22(25)13-15-27(28)26-9-5-4-8-24(23)26;1-2-7-6-9-5-3-8(7)10-4-1/h1-3,5-7,9,12-15,17,20,23H,4,8,10-11,16,18H2;1-6H
InChIKeyPGMVGRHQFPVRKT-UHFFFAOYSA-N
XLogP8.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine?
The IUPAC name of 12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine (CID 174859774) is 12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine.
What is the SMILES notation for 12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine?
The canonical SMILES for 12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine is C1=CC2=C(CC1)C(Cc1ccccc1)Cc1c2ccc2cc(C3CC3)ccc12.c1cnc2ccncc2c1.
What is the InChIKey of 12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine?
The InChIKey is PGMVGRHQFPVRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26.C8H6N2/c1-2-6-19(7-3-1)16-23-18-28-25-14-12-21(20-10-11-20)17-22(25)13-15-27(28)26-9-5-4-8-24(23)26;1-2-7-6-9-5-3-8(7)10-4-1/h1-3,5-7,9,12-15,17,20,23H,4,8,10-11,16,18H2;1-6H.
What are the key properties of 12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine?
12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine has a molecular weight of 492.67 g/mol, XLogP of 8.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-8-cyclopropyl-1,2,11,12-tetrahydrochrysene;1,6-naphthyridine is sourced from PubChem (CID 174859774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).