6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline

C41H27NOS — CID 130440822

IUPAC6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline
SMILESC1=C(c2ccc3ncccc3c2)Oc2cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4ccccc34)ccc2CC1
InChIInChI=1S/C41H27NOS/c1-2-11-32-31(10-1)30(20-21-33(32)35-13-6-14-36-34-12-3-4-16-40(34)44-41(35)36)27-18-17-26-8-5-15-38(43-39(26)25-27)29-19-22-37-28(24-29)9-7-23-42-37/h1-4,6-7,9-25H,5,8H2
InChIKeyCVFLYMPUJMLFFR-UHFFFAOYSA-N
MW581.74 g/mol
LogP11.46
Rot. Bonds3

About 6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline

6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline (PubChem CID 130440822) has the molecular formula C41H27NOS and a molecular weight of 581.74 g/mol. Its IUPAC name is 6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline.

Molecular Properties

Compound Name6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline
PubChem CID130440822
Molecular FormulaC41H27NOS
Molecular Weight581.74 g/mol
Exact Mass581.18
IUPAC Name6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline
SMILESC1=C(c2ccc3ncccc3c2)Oc2cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4ccccc34)ccc2CC1
InChIInChI=1S/C41H27NOS/c1-2-11-32-31(10-1)30(20-21-33(32)35-13-6-14-36-34-12-3-4-16-40(34)44-41(35)36)27-18-17-26-8-5-15-38(43-39(26)25-27)29-19-22-37-28(24-29)9-7-23-42-37/h1-4,6-7,9-25H,5,8H2
InChIKeyCVFLYMPUJMLFFR-UHFFFAOYSA-N
XLogP11.46
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline?
The IUPAC name of 6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline (CID 130440822) is 6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline.
What is the SMILES notation for 6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline?
The canonical SMILES for 6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline is C1=C(c2ccc3ncccc3c2)Oc2cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4ccccc34)ccc2CC1.
What is the InChIKey of 6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline?
The InChIKey is CVFLYMPUJMLFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27NOS/c1-2-11-32-31(10-1)30(20-21-33(32)35-13-6-14-36-34-12-3-4-16-40(34)44-41(35)36)27-18-17-26-8-5-15-38(43-39(26)25-27)29-19-22-37-28(24-29)9-7-23-42-37/h1-4,6-7,9-25H,5,8H2.
What are the key properties of 6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline?
6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline has a molecular weight of 581.74 g/mol, XLogP of 11.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline is sourced from PubChem (CID 130440822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).