3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene

C50H30S — CID 90265006

IUPAC3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene
SMILESC1=Cc2ccc3cc(-c4ccc(-c5ccc6c(c5)sc5cc(-c7cc8ccc9cccc%10ccc(c7)c8c9%10)ccc56)cc4)cc4c3c2C(C=C4)C1
InChIInChI=1S/C50H30S/c1-3-31-11-15-37-23-41(24-38-16-12-32(4-1)47(31)49(37)38)30-9-7-29(8-10-30)35-19-21-43-44-22-20-36(28-46(44)51-45(43)27-35)42-25-39-17-13-33-5-2-6-34-14-18-40(26-42)50(39)48(33)34/h1-3,5-28,32H,4H2
InChIKeyXRLNWTKYWVSEBE-UHFFFAOYSA-N
MW662.86 g/mol
LogP14.63
Rot. Bonds3

About 3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene

3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene (PubChem CID 90265006) has the molecular formula C50H30S and a molecular weight of 662.86 g/mol. Its IUPAC name is 3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene.

Molecular Properties

Compound Name3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene
PubChem CID90265006
Molecular FormulaC50H30S
Molecular Weight662.86 g/mol
Exact Mass662.21
IUPAC Name3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene
SMILESC1=Cc2ccc3cc(-c4ccc(-c5ccc6c(c5)sc5cc(-c7cc8ccc9cccc%10ccc(c7)c8c9%10)ccc56)cc4)cc4c3c2C(C=C4)C1
InChIInChI=1S/C50H30S/c1-3-31-11-15-37-23-41(24-38-16-12-32(4-1)47(31)49(37)38)30-9-7-29(8-10-30)35-19-21-43-44-22-20-36(28-46(44)51-45(43)27-35)42-25-39-17-13-33-5-2-6-34-14-18-40(26-42)50(39)48(33)34/h1-3,5-28,32H,4H2
InChIKeyXRLNWTKYWVSEBE-UHFFFAOYSA-N
XLogP14.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 514.63
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

9-pyren-2-ylnaphtho[2,1-b][1]benzothiole
CID 139341390
3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 171057153
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-(4-pyren-2-ylphenyl)pyrene
CID 140856020
7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167351626
3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
CID 59758560
3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503677
2-[7-(4-naphthalen-2-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171597144
3-naphthalen-2-yl-9-pyren-2-ylchrysene
CID 140818399
1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene
CID 143159150
3-pyren-1-yldibenzothiophene
CID 139479782
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene?
The IUPAC name of 3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene (CID 90265006) is 3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene.
What is the SMILES notation for 3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene?
The canonical SMILES for 3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene is C1=Cc2ccc3cc(-c4ccc(-c5ccc6c(c5)sc5cc(-c7cc8ccc9cccc%10ccc(c7)c8c9%10)ccc56)cc4)cc4c3c2C(C=C4)C1.
What is the InChIKey of 3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene?
The InChIKey is XRLNWTKYWVSEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30S/c1-3-31-11-15-37-23-41(24-38-16-12-32(4-1)47(31)49(37)38)30-9-7-29(8-10-30)35-19-21-43-44-22-20-36(28-46(44)51-45(43)27-35)42-25-39-17-13-33-5-2-6-34-14-18-40(26-42)50(39)48(33)34/h1-3,5-28,32H,4H2.
What are the key properties of 3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene?
3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene has a molecular weight of 662.86 g/mol, XLogP of 14.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5a,6-dihydropyren-2-yl)phenyl]-7-pyren-2-yldibenzothiophene is sourced from PubChem (CID 90265006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).