4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole

C58H34S — CID 174273580

IUPAC4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c(-c2ccc(-c3c4ccccc4c(-c4cccc5c4sc4cc6ccccc6cc45)c4ccccc34)cc2)c1
InChIInChI=1S/C58H34S/c1-2-14-38-34-54-53(33-37(38)13-1)51-25-12-26-52(58(51)59-54)57-48-21-9-7-19-46(48)55(47-20-8-10-22-49(47)57)36-29-27-35(28-30-36)39-15-3-4-16-40(39)43-31-32-50-42-18-6-5-17-41(42)44-23-11-24-45(43)56(44)50/h1-34H
InChIKeyCGMBTFGFKLZNBK-UHFFFAOYSA-N
MW762.98 g/mol
LogP16.98
Rot. Bonds4

About 4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole

4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole (PubChem CID 174273580) has the molecular formula C58H34S and a molecular weight of 762.98 g/mol. Its IUPAC name is 4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
PubChem CID174273580
Molecular FormulaC58H34S
Molecular Weight762.98 g/mol
Exact Mass762.24
IUPAC Name4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c(-c2ccc(-c3c4ccccc4c(-c4cccc5c4sc4cc6ccccc6cc45)c4ccccc34)cc2)c1
InChIInChI=1S/C58H34S/c1-2-14-38-34-54-53(33-37(38)13-1)51-25-12-26-52(58(51)59-54)57-48-21-9-7-19-46(48)55(47-20-8-10-22-49(47)57)36-29-27-35(28-30-36)39-15-3-4-16-40(39)43-31-32-50-42-18-6-5-17-41(42)44-23-11-24-45(43)56(44)50/h1-34H
InChIKeyCGMBTFGFKLZNBK-UHFFFAOYSA-N
XLogP16.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.98
LogP ≤ 516.98
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

4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426044
4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole
CID 90209709
8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 174273568
2-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 155475533
4-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 174273152
4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene
CID 155475534
1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene
CID 166706115
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121
2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273171
6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-phenyldibenzothiophene
CID 90209671
20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene
CID 158596469
19-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130186408

Frequently Asked Questions

What is the IUPAC name of 4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The IUPAC name of 4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole (CID 174273580) is 4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole is c1ccc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c(-c2ccc(-c3c4ccccc4c(-c4cccc5c4sc4cc6ccccc6cc45)c4ccccc34)cc2)c1.
What is the InChIKey of 4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The InChIKey is CGMBTFGFKLZNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34S/c1-2-14-38-34-54-53(33-37(38)13-1)51-25-12-26-52(58(51)59-54)57-48-21-9-7-19-46(48)55(47-20-8-10-22-49(47)57)36-29-27-35(28-30-36)39-15-3-4-16-40(39)43-31-32-50-42-18-6-5-17-41(42)44-23-11-24-45(43)56(44)50/h1-34H.
What are the key properties of 4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole has a molecular weight of 762.98 g/mol, XLogP of 16.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 174273580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).