3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene

C64H36S — CID 59758560

IUPAC3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
SMILESc1ccc2cc(-c3ccc4ccc5c(-c6ccc7c(c6)sc6cc(-c8ccc9ccc%10c(-c%11ccc%12ccccc%12c%11)ccc%11ccc8c9c%11%10)ccc67)ccc6ccc3c4c65)ccc2c1
InChIInChI=1S/C64H36S/c1-3-7-43-33-45(11-9-37(43)5-1)49-23-13-39-19-31-57-51(25-15-41-17-29-55(49)61(39)63(41)57)47-21-27-53-54-28-22-48(36-60(54)65-59(53)35-47)52-26-16-42-18-30-56-50(24-14-40-20-32-58(52)64(42)62(40)56)46-12-10-38-6-2-4-8-44(38)34-46/h1-36H
InChIKeyGMXSNTALDNHZSD-UHFFFAOYSA-N
MW837.06 g/mol
LogP18.82
Rot. Bonds4

About 3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene

3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene (PubChem CID 59758560) has the molecular formula C64H36S and a molecular weight of 837.06 g/mol. Its IUPAC name is 3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene.

Molecular Properties

Compound Name3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
PubChem CID59758560
Molecular FormulaC64H36S
Molecular Weight837.06 g/mol
Exact Mass836.25
IUPAC Name3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
SMILESc1ccc2cc(-c3ccc4ccc5c(-c6ccc7c(c6)sc6cc(-c8ccc9ccc%10c(-c%11ccc%12ccccc%12c%11)ccc%11ccc8c9c%11%10)ccc67)ccc6ccc3c4c65)ccc2c1
InChIInChI=1S/C64H36S/c1-3-7-43-33-45(11-9-37(43)5-1)49-23-13-39-19-31-57-51(25-15-41-17-29-55(49)61(39)63(41)57)47-21-27-53-54-28-22-48(36-60(54)65-59(53)35-47)52-26-16-42-18-30-56-50(24-14-40-20-32-58(52)64(42)62(40)56)46-12-10-38-6-2-4-8-44(38)34-46/h1-36H
InChIKeyGMXSNTALDNHZSD-UHFFFAOYSA-N
XLogP18.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.06
LogP ≤ 518.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-pyren-1-yldibenzothiophene
CID 139479782
3-naphthalen-1-yl-7-pyren-1-yldibenzothiophene;3-naphthalen-2-yl-7-pyren-1-yldibenzothiophene;3-(2-phenylphenyl)-7-pyren-1-yldibenzothiophene;3-phenyl-7-(6-phenylpyren-1-yl)dibenzothiophene;3-phenyl-7-[4-(6-phenylpyren-1-yl)phenyl]dibenzothiophene;3-phenyl-7-(4-pyren-1-ylphenyl)dibenzothiophene
CID 158302671
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene
CID 158188631
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene
CID 59758450
1-naphthalen-2-yl-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128
2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene
CID 59758451
2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
CID 171057154
1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene
CID 132596245
2-[4-[8-(4-naphthalen-2-ylphenyl)dibenzothiophen-3-yl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 171596917
2-(6-naphthalen-2-ylpyren-1-yl)pyridine
CID 118652991

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene?
The IUPAC name of 3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene (CID 59758560) is 3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene.
What is the SMILES notation for 3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene?
The canonical SMILES for 3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene is c1ccc2cc(-c3ccc4ccc5c(-c6ccc7c(c6)sc6cc(-c8ccc9ccc%10c(-c%11ccc%12ccccc%12c%11)ccc%11ccc8c9c%11%10)ccc67)ccc6ccc3c4c65)ccc2c1.
What is the InChIKey of 3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene?
The InChIKey is GMXSNTALDNHZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36S/c1-3-7-43-33-45(11-9-37(43)5-1)49-23-13-39-19-31-57-51(25-15-41-17-29-55(49)61(39)63(41)57)47-21-27-53-54-28-22-48(36-60(54)65-59(53)35-47)52-26-16-42-18-30-56-50(24-14-40-20-32-58(52)64(42)62(40)56)46-12-10-38-6-2-4-8-44(38)34-46/h1-36H.
What are the key properties of 3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene?
3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene has a molecular weight of 837.06 g/mol, XLogP of 18.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene is sourced from PubChem (CID 59758560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).