1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole

C39H25NS — CID 144741103

IUPAC1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole
SMILESCc1ccccc1-c1sc2ccccc2c1-c1cn(-c2ccc3c4c(cccc24)-c2ccccc2-3)c2ccccc12
InChIInChI=1S/C39H25NS/c1-24-11-2-3-12-25(24)39-38(32-16-7-9-20-36(32)41-39)33-23-40(34-19-8-6-15-28(33)34)35-22-21-30-27-14-5-4-13-26(27)29-17-10-18-31(35)37(29)30/h2-23H,1H3
InChIKeyWQXHMSPBMFEENG-UHFFFAOYSA-N
MW539.70 g/mol
LogP11.29
Rot. Bonds3

About 1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole

1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole (PubChem CID 144741103) has the molecular formula C39H25NS and a molecular weight of 539.70 g/mol. Its IUPAC name is 1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole.

Molecular Properties

Compound Name1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole
PubChem CID144741103
Molecular FormulaC39H25NS
Molecular Weight539.70 g/mol
Exact Mass539.17
IUPAC Name1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole
SMILESCc1ccccc1-c1sc2ccccc2c1-c1cn(-c2ccc3c4c(cccc24)-c2ccccc2-3)c2ccccc12
InChIInChI=1S/C39H25NS/c1-24-11-2-3-12-25(24)39-38(32-16-7-9-20-36(32)41-39)33-23-40(34-19-8-6-15-28(33)34)35-22-21-30-27-14-5-4-13-26(27)29-17-10-18-31(35)37(29)30/h2-23H,1H3
InChIKeyWQXHMSPBMFEENG-UHFFFAOYSA-N
XLogP11.29
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene
CID 58898743
1,2-dimethylindeno[1,2-b][1]benzothiol-10-one
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1-(4-methylnaphthalen-1-yl)dibenzothiophene
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2,3-di(carbazol-9-yl)-9-fluoranthen-3-ylcarbazole
CID 121475489
9-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18,20-undecaen-18-yl)carbazole;9-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(23),2(14),3(11),5,7,9,12,15,17,19,21-undecaen-20-yl)carbazole;9-(10-thiahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15(23),16,18,20-undecaen-18-yl)carbazole;9-(10-thiahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(23),2(14),3(11),4,6,8,12,15,17,19,21-undecaen-20-yl)carbazole
CID 160779352
1-methyldibenzothiophene
CID 23839
6,24-di(fluoranthen-3-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736477
9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635286
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
6-fluoranthen-3-yl-6-azaheptacyclo[15.12.0.02,14.05,13.07,12.018,23.024,29]nonacosa-1(17),2(14),3,5(13),7,9,11,15,18,20,22,24,26,28-tetradecaene
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1-[3-(2-methylphenyl)phenyl]dibenzothiophene
CID 146397329
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CID 146621951

Frequently Asked Questions

What is the IUPAC name of 1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole?
The IUPAC name of 1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole (CID 144741103) is 1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole.
What is the SMILES notation for 1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole?
The canonical SMILES for 1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole is Cc1ccccc1-c1sc2ccccc2c1-c1cn(-c2ccc3c4c(cccc24)-c2ccccc2-3)c2ccccc12.
What is the InChIKey of 1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole?
The InChIKey is WQXHMSPBMFEENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25NS/c1-24-11-2-3-12-25(24)39-38(32-16-7-9-20-36(32)41-39)33-23-40(34-19-8-6-15-28(33)34)35-22-21-30-27-14-5-4-13-26(27)29-17-10-18-31(35)37(29)30/h2-23H,1H3.
What are the key properties of 1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole?
1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole has a molecular weight of 539.70 g/mol, XLogP of 11.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoranthen-3-yl-3-[2-(2-methylphenyl)-1-benzothiophen-3-yl]indole is sourced from PubChem (CID 144741103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).