5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

C46H26N2OS — CID 154600740

IUPAC5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESc1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2nc(-c3ccc4ccccc4c3)c3ccc4oc5c6ccccc6ccc5c4c3n2)c1
InChIInChI=1S/C46H26N2OS/c1-2-10-29-24-32(17-16-27(29)8-1)43-37-21-22-39-42(36-20-18-28-9-3-4-13-34(28)45(36)49-39)44(37)48-46(47-43)33-12-7-11-30(25-33)31-19-23-41-38(26-31)35-14-5-6-15-40(35)50-41/h1-26H
InChIKeyBSDQCANQXUZQRH-UHFFFAOYSA-N
MW654.79 g/mol
LogP13.20
Rot. Bonds3

About 5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (PubChem CID 154600740) has the molecular formula C46H26N2OS and a molecular weight of 654.79 g/mol. Its IUPAC name is 5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.

Molecular Properties

Compound Name5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
PubChem CID154600740
Molecular FormulaC46H26N2OS
Molecular Weight654.79 g/mol
Exact Mass654.18
IUPAC Name5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESc1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2nc(-c3ccc4ccccc4c3)c3ccc4oc5c6ccccc6ccc5c4c3n2)c1
InChIInChI=1S/C46H26N2OS/c1-2-10-29-24-32(17-16-27(29)8-1)43-37-21-22-39-42(36-20-18-28-9-3-4-13-34(28)45(36)49-39)44(37)48-46(47-43)33-12-7-11-30(25-33)31-19-23-41-38(26-31)35-14-5-6-15-40(35)50-41/h1-26H
InChIKeyBSDQCANQXUZQRH-UHFFFAOYSA-N
XLogP13.20
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene with MolForge

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Related Compounds

5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190455
N-(3-naphthalen-2-ylphenyl)-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)dibenzothiophen-2-amine
CID 166939608
4-dibenzofuran-2-yl-6-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171585383
2-naphtho[1,2-b][1]benzofuran-8-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 170305304
2-dibenzothiophen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 164989697
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 171585223
4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 167047576
4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176818693
2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-3-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 166743055
2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 167007911
2-dibenzothiophen-3-yl-4-[3-(8-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 168845077
2-chrysen-3-yl-4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazine;2-chrysen-3-yl-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 165017043

Frequently Asked Questions

What is the IUPAC name of 5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The IUPAC name of 5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (CID 154600740) is 5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.
What is the SMILES notation for 5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The canonical SMILES for 5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2nc(-c3ccc4ccccc4c3)c3ccc4oc5c6ccccc6ccc5c4c3n2)c1.
What is the InChIKey of 5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The InChIKey is BSDQCANQXUZQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2OS/c1-2-10-29-24-32(17-16-27(29)8-1)43-37-21-22-39-42(36-20-18-28-9-3-4-13-34(28)45(36)49-39)44(37)48-46(47-43)33-12-7-11-30(25-33)31-19-23-41-38(26-31)35-14-5-6-15-40(35)50-41/h1-26H.
What are the key properties of 5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene has a molecular weight of 654.79 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-dibenzothiophen-2-ylphenyl)-7-naphthalen-2-yl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is sourced from PubChem (CID 154600740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).