4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene

C43H34S — CID 173484911

IUPAC4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene
SMILESC=CC(=C1/C(=C\C)C(C)(C)c2ccccc21)c1c2ccccc2c(-c2cccc3c2sc2ccccc23)c2ccc(C)cc12
InChIInChI=1S/C43H34S/c1-6-27(41-33-18-10-12-21-37(33)43(4,5)36(41)7-2)39-29-16-8-9-17-30(29)40(31-24-23-26(3)25-35(31)39)34-20-14-19-32-28-15-11-13-22-38(28)44-42(32)34/h6-25H,1H2,2-5H3/b36-7+,41-27?
InChIKeyQAWFHJVGFJKEND-HMAYKHTHSA-N
MW582.81 g/mol
LogP12.67
Rot. Bonds3

About 4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene

4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene (PubChem CID 173484911) has the molecular formula C43H34S and a molecular weight of 582.81 g/mol. Its IUPAC name is 4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene
PubChem CID173484911
Molecular FormulaC43H34S
Molecular Weight582.81 g/mol
Exact Mass582.24
IUPAC Name4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene
SMILESC=CC(=C1/C(=C\C)C(C)(C)c2ccccc21)c1c2ccccc2c(-c2cccc3c2sc2ccccc23)c2ccc(C)cc12
InChIInChI=1S/C43H34S/c1-6-27(41-33-18-10-12-21-37(33)43(4,5)36(41)7-2)39-29-16-8-9-17-30(29)40(31-24-23-26(3)25-35(31)39)34-20-14-19-32-28-15-11-13-22-38(28)44-42(32)34/h6-25H,1H2,2-5H3/b36-7+,41-27?
InChIKeyQAWFHJVGFJKEND-HMAYKHTHSA-N
XLogP12.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.81
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-(9,9-dimethylfluoren-1-yl)-9-(9,9-dimethylfluoren-3-yl)-2-methylanthracene;1-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]dibenzothiophene;4-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]dibenzothiophene
CID 162210199
2-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]dibenzothiophene
CID 59196182
4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene
CID 59196128
4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)phenyl]dibenzothiophene
CID 121287741
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
11-[6-[(5E,6E)-2,3-bis(ethenyl)-5,6-di(ethylidene)-4-naphthalen-2-ylcyclohexa-1,3-dien-1-yl]naphthalen-2-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130213422
spiro[fluorene-9,12'-fluoreno[1,2-b][1]benzothiole]
CID 122627254
7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole
CID 122427130
11-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130214056
4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
1,4-dimethyldibenzothiophene;1,7-dimethyldibenzothiophene;1,8-dimethyldibenzothiophene;1,9-dimethyldibenzothiophene;2,6-dimethyldibenzothiophene;3,6-dimethyldibenzothiophene;2,7,9,9-tetramethylfluorene
CID 160691046

Frequently Asked Questions

What is the IUPAC name of 4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene?
The IUPAC name of 4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene (CID 173484911) is 4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene?
The canonical SMILES for 4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene is C=CC(=C1/C(=C\C)C(C)(C)c2ccccc21)c1c2ccccc2c(-c2cccc3c2sc2ccccc23)c2ccc(C)cc12.
What is the InChIKey of 4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene?
The InChIKey is QAWFHJVGFJKEND-HMAYKHTHSA-N. The full InChI is InChI=1S/C43H34S/c1-6-27(41-33-18-10-12-21-37(33)43(4,5)36(41)7-2)39-29-16-8-9-17-30(29)40(31-24-23-26(3)25-35(31)39)34-20-14-19-32-28-15-11-13-22-38(28)44-42(32)34/h6-25H,1H2,2-5H3/b36-7+,41-27?.
What are the key properties of 4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene?
4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene has a molecular weight of 582.81 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[1-[(2Z)-2-ethylidene-3,3-dimethylinden-1-ylidene]prop-2-enyl]-3-methylanthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 173484911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).