2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene

C42H28S — CID 174292368

IUPAC2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene
SMILESC1=CC2C=CC=C(c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4-c4ccccc4)c4ccccc34)C2C=C1
InChIInChI=1S/C42H28S/c1-2-14-28(15-3-1)39-36(25-26-38-42(39)35-22-10-11-24-37(35)43-38)41-33-20-8-6-18-31(33)40(32-19-7-9-21-34(32)41)30-23-12-16-27-13-4-5-17-29(27)30/h1-27,29H
InChIKeyCMCAYRCLEPVILP-UHFFFAOYSA-N
MW564.75 g/mol
LogP12.01
Rot. Bonds3

About 2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene

2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene (PubChem CID 174292368) has the molecular formula C42H28S and a molecular weight of 564.75 g/mol. Its IUPAC name is 2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene.

Molecular Properties

Compound Name2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene
PubChem CID174292368
Molecular FormulaC42H28S
Molecular Weight564.75 g/mol
Exact Mass564.19
IUPAC Name2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene
SMILESC1=CC2C=CC=C(c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4-c4ccccc4)c4ccccc34)C2C=C1
InChIInChI=1S/C42H28S/c1-2-14-28(15-3-1)39-36(25-26-38-42(39)35-22-10-11-24-37(35)43-38)41-33-20-8-6-18-31(33)40(32-19-7-9-21-34(32)41)30-23-12-16-27-13-4-5-17-29(27)30/h1-27,29H
InChIKeyCMCAYRCLEPVILP-UHFFFAOYSA-N
XLogP12.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 174292374
19-[3-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-15-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 163679675
7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene
CID 170097587
7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130212778
2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene
CID 140717795
16-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122427479
1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole
CID 166872383
4,5-diphenyl-6-[2-(1-phenyldibenzothiophen-2-yl)phenyl]triazine
CID 166135108
5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426465
1-phenyldibenzothiophene;hydrobromide
CID 174679709
9-phenyl-10-[4-(6-phenylcyclohexa-2,4-dien-1-yl)phenyl]anthracene
CID 141282251
17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122425970

Frequently Asked Questions

What is the IUPAC name of 2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene?
The IUPAC name of 2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene (CID 174292368) is 2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene.
What is the SMILES notation for 2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene?
The canonical SMILES for 2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene is C1=CC2C=CC=C(c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4-c4ccccc4)c4ccccc34)C2C=C1.
What is the InChIKey of 2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene?
The InChIKey is CMCAYRCLEPVILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28S/c1-2-14-28(15-3-1)39-36(25-26-38-42(39)35-22-10-11-24-37(35)43-38)41-33-20-8-6-18-31(33)40(32-19-7-9-21-34(32)41)30-23-12-16-27-13-4-5-17-29(27)30/h1-27,29H.
What are the key properties of 2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene?
2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene has a molecular weight of 564.75 g/mol, XLogP of 12.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene is sourced from PubChem (CID 174292368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).