1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene

C45H32S — CID 171449602

IUPAC1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4cccc5sc6c(C(C)C)cccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C45H32S/c1-28(2)32-21-11-23-40-44-39(22-12-24-41(44)46-45(32)40)43-37-19-9-7-17-35(37)42(36-18-8-10-20-38(36)43)34-16-6-5-15-33(34)31-26-25-29-13-3-4-14-30(29)27-31/h3-28H,1-2H3/i3D
InChIKeyRIQYLDXLXAYECP-WFVSFCRTSA-N
MW605.82 g/mol
LogP13.64
Rot. Bonds4

About 1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene

1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene (PubChem CID 171449602) has the molecular formula C45H32S and a molecular weight of 605.82 g/mol. Its IUPAC name is 1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene.

Molecular Properties

Compound Name1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene
PubChem CID171449602
Molecular FormulaC45H32S
Molecular Weight605.82 g/mol
Exact Mass605.23
IUPAC Name1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4cccc5sc6c(C(C)C)cccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C45H32S/c1-28(2)32-21-11-23-40-44-39(22-12-24-41(44)46-45(32)40)43-37-19-9-7-17-35(37)42(36-18-8-10-20-38(36)43)34-16-6-5-15-33(34)31-26-25-29-13-3-4-14-30(29)27-31/h3-28H,1-2H3/i3D
InChIKeyRIQYLDXLXAYECP-WFVSFCRTSA-N
XLogP13.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.82
LogP ≤ 513.64
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

6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449697
2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene
CID 171449558
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121
1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449359
6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449125
9-[2-(6-deuterionaphthalen-2-yl)phenyl]-10-[2-(1-propan-2-yl-9H-fluoren-4-yl)phenyl]anthracene
CID 171449312
9-bromo-10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracene
CID 171449361
6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449401
7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449153
4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449653
7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 171449377

Frequently Asked Questions

What is the IUPAC name of 1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene?
The IUPAC name of 1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene (CID 171449602) is 1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene.
What is the SMILES notation for 1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene?
The canonical SMILES for 1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene is [2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4cccc5sc6c(C(C)C)cccc6c45)c4ccccc34)ccc2c1.
What is the InChIKey of 1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene?
The InChIKey is RIQYLDXLXAYECP-WFVSFCRTSA-N. The full InChI is InChI=1S/C45H32S/c1-28(2)32-21-11-23-40-44-39(22-12-24-41(44)46-45(32)40)43-37-19-9-7-17-35(37)42(36-18-8-10-20-38(36)43)34-16-6-5-15-33(34)31-26-25-29-13-3-4-14-30(29)27-31/h3-28H,1-2H3/i3D.
What are the key properties of 1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene?
1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene has a molecular weight of 605.82 g/mol, XLogP of 13.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene is sourced from PubChem (CID 171449602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).