4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene

C52H38S — CID 171449246

IUPAC4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6cc(C(C)(C)C)c7sc8ccccc8c7c6)cc5)c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C52H38S/c1-52(2,3)47-32-40(31-46-41-14-10-11-19-48(41)53-51(46)47)35-22-27-37(28-23-35)50-44-17-8-6-15-42(44)49(43-16-7-9-18-45(43)50)36-25-20-34(21-26-36)39-29-24-33-12-4-5-13-38(33)30-39/h4-32H,1-3H3/i4D
InChIKeyRXZSKQKSMPBUHL-QYKNYGDISA-N
MW695.95 g/mol
LogP15.48
Rot. Bonds4

About 4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene

4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene (PubChem CID 171449246) has the molecular formula C52H38S and a molecular weight of 695.95 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
PubChem CID171449246
Molecular FormulaC52H38S
Molecular Weight695.95 g/mol
Exact Mass695.28
IUPAC Name4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6cc(C(C)(C)C)c7sc8ccccc8c7c6)cc5)c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C52H38S/c1-52(2,3)47-32-40(31-46-41-14-10-11-19-48(41)53-51(46)47)35-22-27-37(28-23-35)50-44-17-8-6-15-42(44)49(43-16-7-9-18-45(43)50)36-25-20-34(21-26-36)39-29-24-33-12-4-5-13-38(33)30-39/h4-32H,1-3H3/i4D
InChIKeyRXZSKQKSMPBUHL-QYKNYGDISA-N
XLogP15.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 515.48
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-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449125
2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene
CID 171449427
2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene
CID 171449558
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene
CID 171449465
4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449653
7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449153
7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene
CID 171449642
6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449401
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
19-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190907
6-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122425732
2-[3-[9-(4-tert-butylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]dibenzothiophene;4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2-naphthalen-2-yl-6-phenyl-8-(3-phenylphenyl)dibenzothiophene;2-[3-[9-(4-methylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzothiophene
CID 164977709

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
The IUPAC name of 4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene (CID 171449246) is 4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene.
What is the SMILES notation for 4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
The canonical SMILES for 4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene is [2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6cc(C(C)(C)C)c7sc8ccccc8c7c6)cc5)c5ccccc45)cc3)ccc2c1.
What is the InChIKey of 4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
The InChIKey is RXZSKQKSMPBUHL-QYKNYGDISA-N. The full InChI is InChI=1S/C52H38S/c1-52(2,3)47-32-40(31-46-41-14-10-11-19-48(41)53-51(46)47)35-22-27-37(28-23-35)50-44-17-8-6-15-42(44)49(43-16-7-9-18-45(43)50)36-25-20-34(21-26-36)39-29-24-33-12-4-5-13-38(33)30-39/h4-32H,1-3H3/i4D.
What are the key properties of 4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene has a molecular weight of 695.95 g/mol, XLogP of 15.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene is sourced from PubChem (CID 171449246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).