10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine

C40H34N4O — CID 118553245

IUPAC10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
SMILESCC1(C)c2ccccc2N(c2cccc(Oc3cccc(N4c5ccccc5C(C)(C)c5cccnc54)c3)c2)c2ncccc21
InChIInChI=1S/C40H34N4O/c1-39(2)31-17-5-7-21-35(31)43(37-33(39)19-11-23-41-37)27-13-9-15-29(25-27)45-30-16-10-14-28(26-30)44-36-22-8-6-18-32(36)40(3,4)34-20-12-24-42-38(34)44/h5-26H,1-4H3
InChIKeySZGIMCCSJSCLJO-UHFFFAOYSA-N
MW586.74 g/mol
LogP10.49
Rot. Bonds4

About 10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine

10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine (PubChem CID 118553245) has the molecular formula C40H34N4O and a molecular weight of 586.74 g/mol. Its IUPAC name is 10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine.

Molecular Properties

Compound Name10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
PubChem CID118553245
Molecular FormulaC40H34N4O
Molecular Weight586.74 g/mol
Exact Mass586.27
IUPAC Name10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
SMILESCC1(C)c2ccccc2N(c2cccc(Oc3cccc(N4c5ccccc5C(C)(C)c5cccnc54)c3)c2)c2ncccc21
InChIInChI=1S/C40H34N4O/c1-39(2)31-17-5-7-21-35(31)43(37-33(39)19-11-23-41-37)27-13-9-15-29(25-27)45-30-16-10-14-28(26-30)44-36-22-8-6-18-32(36)40(3,4)34-20-12-24-42-38(34)44/h5-26H,1-4H3
InChIKeySZGIMCCSJSCLJO-UHFFFAOYSA-N
XLogP10.49
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine?
The IUPAC name of 10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine (CID 118553245) is 10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine.
What is the SMILES notation for 10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine?
The canonical SMILES for 10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine is CC1(C)c2ccccc2N(c2cccc(Oc3cccc(N4c5ccccc5C(C)(C)c5cccnc54)c3)c2)c2ncccc21.
What is the InChIKey of 10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine?
The InChIKey is SZGIMCCSJSCLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O/c1-39(2)31-17-5-7-21-35(31)43(37-33(39)19-11-23-41-37)27-13-9-15-29(25-27)45-30-16-10-14-28(26-30)44-36-22-8-6-18-32(36)40(3,4)34-20-12-24-42-38(34)44/h5-26H,1-4H3.
What are the key properties of 10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine?
10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine has a molecular weight of 586.74 g/mol, XLogP of 10.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine is sourced from PubChem (CID 118553245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).