4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole

C50H32S — CID 90209709

IUPAC4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)cc4)c4ccccc24)-c2ccc(-c4cccc5c4sc4cc6ccccc6cc45)c4cccc-3c24)cc1
InChIInChI=1S/C50H32S/c1-29-17-21-31(22-18-29)45-37-11-5-6-12-38(37)46(32-23-19-30(2)20-24-32)49-42-26-25-35(36-13-7-16-41(47(36)42)48(45)49)39-14-8-15-40-43-27-33-9-3-4-10-34(33)28-44(43)51-50(39)40/h3-28H,1-2H3
InChIKeyCTEMQROMTIKFIZ-UHFFFAOYSA-N
MW664.87 g/mol
LogP14.78
Rot. Bonds3

About 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole

4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole (PubChem CID 90209709) has the molecular formula C50H32S and a molecular weight of 664.87 g/mol. Its IUPAC name is 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole
PubChem CID90209709
Molecular FormulaC50H32S
Molecular Weight664.87 g/mol
Exact Mass664.22
IUPAC Name4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)cc4)c4ccccc24)-c2ccc(-c4cccc5c4sc4cc6ccccc6cc45)c4cccc-3c24)cc1
InChIInChI=1S/C50H32S/c1-29-17-21-31(22-18-29)45-37-11-5-6-12-38(37)46(32-23-19-30(2)20-24-32)49-42-26-25-35(36-13-7-16-41(47(36)42)48(45)49)39-14-8-15-40-43-27-33-9-3-4-10-34(33)28-44(43)51-50(39)40/h3-28H,1-2H3
InChIKeyCTEMQROMTIKFIZ-UHFFFAOYSA-N
XLogP14.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.87
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole with MolForge

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Related Compounds

4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273580
6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-phenyldibenzothiophene
CID 90209671
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]-2-pyren-1-yldibenzothiophene
CID 90209705
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-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene
CID 90209846
8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 174273568
4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
CID 90209868
2-(10-phenylanthracen-9-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)dibenzothiophene
CID 90209780
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene
CID 140722712
1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 164779526

Frequently Asked Questions

What is the IUPAC name of 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole?
The IUPAC name of 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole (CID 90209709) is 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole is Cc1ccc(-c2c3c(c(-c4ccc(C)cc4)c4ccccc24)-c2ccc(-c4cccc5c4sc4cc6ccccc6cc45)c4cccc-3c24)cc1.
What is the InChIKey of 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole?
The InChIKey is CTEMQROMTIKFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32S/c1-29-17-21-31(22-18-29)45-37-11-5-6-12-38(37)46(32-23-19-30(2)20-24-32)49-42-26-25-35(36-13-7-16-41(47(36)42)48(45)49)39-14-8-15-40-43-27-33-9-3-4-10-34(33)28-44(43)51-50(39)40/h3-28H,1-2H3.
What are the key properties of 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole?
4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole has a molecular weight of 664.87 g/mol, XLogP of 14.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 90209709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).