6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

C46H27NS — CID 163948845

IUPAC6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2c3ccccc3c(-c3cc4cccc5[nH]c6cccc3c6c45)c3ccccc23)c1
InChIInChI=1S/C46H27NS/c1-2-15-30(28(13-1)36-21-10-22-37-29-14-7-8-25-41(29)48-46(36)37)43-31-16-3-5-18-33(31)44(34-19-6-4-17-32(34)43)38-26-27-12-9-23-39-42(27)45-35(38)20-11-24-40(45)47-39/h1-26,47H
InChIKeyRXNHSNISSQLRTC-UHFFFAOYSA-N
MW625.80 g/mol
LogP13.59
Rot. Bonds3

About 6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (PubChem CID 163948845) has the molecular formula C46H27NS and a molecular weight of 625.80 g/mol. Its IUPAC name is 6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Name6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
PubChem CID163948845
Molecular FormulaC46H27NS
Molecular Weight625.80 g/mol
Exact Mass625.19
IUPAC Name6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2c3ccccc3c(-c3cc4cccc5[nH]c6cccc3c6c45)c3ccccc23)c1
InChIInChI=1S/C46H27NS/c1-2-15-30(28(13-1)36-21-10-22-37-29-14-7-8-25-41(29)48-46(36)37)43-31-16-3-5-18-33(31)44(34-19-6-4-17-32(34)43)38-26-27-12-9-23-39-42(27)45-35(38)20-11-24-40(45)47-39/h1-26,47H
InChIKeyRXNHSNISSQLRTC-UHFFFAOYSA-N
XLogP13.59
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.80
LogP ≤ 513.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene with MolForge

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Related Compounds

4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene
CID 155334507
4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423
4-[10-naphthalen-1-yl-9-(3-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 58323031
4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene
CID 155475534
6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712281
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
4-(15-dibenzothiophen-4-yl-3-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
CID 134428975
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 122425735
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
4-(9,10-diphenylanthracen-1-yl)dibenzothiophene
CID 58323324
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989

Frequently Asked Questions

What is the IUPAC name of 6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?
The IUPAC name of 6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (CID 163948845) is 6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene.
What is the SMILES notation for 6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?
The canonical SMILES for 6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is c1ccc(-c2cccc3c2sc2ccccc23)c(-c2c3ccccc3c(-c3cc4cccc5[nH]c6cccc3c6c45)c3ccccc23)c1.
What is the InChIKey of 6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?
The InChIKey is RXNHSNISSQLRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27NS/c1-2-15-30(28(13-1)36-21-10-22-37-29-14-7-8-25-41(29)48-46(36)37)43-31-16-3-5-18-33(31)44(34-19-6-4-17-32(34)43)38-26-27-12-9-23-39-42(27)45-35(38)20-11-24-40(45)47-39/h1-26,47H.
What are the key properties of 6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?
6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene has a molecular weight of 625.80 g/mol, XLogP of 13.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 163948845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).