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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Related Compounds

2-(9-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618048
2-Tert-butyl-1-benzothiophene;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-4-fluoronaphthalene;2-tert-butyl-1-fluoronaphthalene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-4-methoxybenzene;7-tert-butyl-3-methoxyisoquinoline;6-tert-butyl-1-methoxynaphthalene;6-tert-butyl-2-methoxyquinoline;2-tert-butyl-1-methylnaphthalene;1-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 158172708
6-Fluoro-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]quinoline
CID 160095793
6-fluoro-2-[3-[3-[(S)-(2-phenylsulfanylphenyl)-pyridin-2-ylmethyl]phenoxy]phenyl]quinoline
CID 173816558
3,19-Dimethyl-14-(trifluoromethyl)-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene
CID 178555437
3,9,19-Trimethyl-14-(trifluoromethyl)-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene
CID 178555441
3,9,19-Trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene
CID 178555464
3,19-Dimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene
CID 178555487
4-Phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline
CID 138971683
4-Methyl-14-oxa-3-thia-7-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
CID 154720957
6-Methoxy-2-phenylthieno[3,2-c]isoquinoline
CID 162412672
3-[3-(2-Methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline
CID 166448440

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).