4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene

C55H34S2 — CID 155008525

About 4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene

4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene (PubChem CID 155008525) has the molecular formula C55H34S2 and a molecular weight of 759.01 g/mol. Its IUPAC name is 4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene.

Molecular Properties

• Compound Name: 4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene
• PubChem CID: 155008525
• Molecular Formula: C55H34S2
• Molecular Weight: 759.01 g/mol
• Exact Mass: 758.21
• IUPAC Name: 4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene
• SMILES: C=c1/c(=C\c2c(C)sc3cc(-c4c5ccccc5c(-c5cccc6c5sc5ccccc56)c5ccccc45)ccc23)c2c3ccccc3ccc2c2ccccc12
• InChI: InChI=1S/C55H34S2/c1-32-36-15-5-6-17-38(36)45-29-26-34-14-3-4-16-37(34)53(45)48(32)31-49-33(2)56-51-30-35(27-28-40(49)51)52-41-19-7-9-21-43(41)54(44-22-10-8-20-42(44)52)47-24-13-23-46-39-18-11-12-25-50(39)57-55(46)47/h3-31H,1H2,2H3/b48-31+
• InChIKey: CSRAYBVJDWUSQE-GKOACKCWSA-N
• XLogP: 14.92
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.01
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene?

The IUPAC name of 4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene (CID 155008525) is 4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene.

What is the SMILES notation for 4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene?

The canonical SMILES for 4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene is C=c1/c(=C\c2c(C)sc3cc(-c4c5ccccc5c(-c5cccc6c5sc5ccccc56)c5ccccc45)ccc23)c2c3ccccc3ccc2c2ccccc12.

What is the InChIKey of 4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene?

The InChIKey is CSRAYBVJDWUSQE-GKOACKCWSA-N. The full InChI is InChI=1S/C55H34S2/c1-32-36-15-5-6-17-38(36)45-29-26-34-14-3-4-16-37(34)53(45)48(32)31-49-33(2)56-51-30-35(27-28-40(49)51)52-41-19-7-9-21-43(41)54(44-22-10-8-20-42(44)52)47-24-13-23-46-39-18-11-12-25-50(39)57-55(46)47/h3-31H,1H2,2H3/b48-31+.

What are the key properties of 4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene?

4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene has a molecular weight of 759.01 g/mol, XLogP of 14.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[2-methyl-3-[(E)-(6-methylidenechrysen-5-ylidene)methyl]-1-benzothiophen-6-yl]anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 155008525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).