12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C44H25NS — CID 118580828

IUPAC12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESc1ccc2c(c1)-c1cccc3c(-c4ccc(-n5c6cc7sc8ccccc8c7cc6c6c7ccccc7ccc65)cc4)ccc-2c13
InChIInChI=1S/C44H25NS/c1-2-9-30-26(8-1)18-23-39-44(30)38-24-37-33-12-5-6-15-41(33)46-42(37)25-40(38)45(39)28-19-16-27(17-20-28)29-21-22-36-32-11-4-3-10-31(32)35-14-7-13-34(29)43(35)36/h1-25H
InChIKeyBKCZZKHLEFWPPJ-UHFFFAOYSA-N
MW599.76 g/mol
LogP12.77
Rot. Bonds2

About 12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 118580828) has the molecular formula C44H25NS and a molecular weight of 599.76 g/mol. Its IUPAC name is 12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
PubChem CID118580828
Molecular FormulaC44H25NS
Molecular Weight599.76 g/mol
Exact Mass599.17
IUPAC Name12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESc1ccc2c(c1)-c1cccc3c(-c4ccc(-n5c6cc7sc8ccccc8c7cc6c6c7ccccc7ccc65)cc4)ccc-2c13
InChIInChI=1S/C44H25NS/c1-2-9-30-26(8-1)18-23-39-44(30)38-24-37-33-12-5-6-15-41(33)46-42(37)25-40(38)45(39)28-19-16-27(17-20-28)29-21-22-36-32-11-4-3-10-31(32)35-14-7-13-34(29)43(35)36/h1-25H
InChIKeyBKCZZKHLEFWPPJ-UHFFFAOYSA-N
XLogP12.77
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene with MolForge

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Related Compounds

16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 147064264
12-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 170045191
2-dibenzothiophen-2-yl-5-(3-fluoranthen-3-ylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;12-fluoranthen-3-yl-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-(4-fluoranthen-3-ylphenyl)-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene
CID 159475348
3-dibenzothiophen-2-yl-9-[4-(8-phenylfluoranthen-3-yl)phenyl]carbazole
CID 71291327
7-(4-benzo[b]triphenylen-10-ylphenyl)benzo[c]carbazole
CID 126633153
9-(6-fluoranthen-3-ylnaphthalen-2-yl)-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 118580971
16-(4-naphthalen-1-ylphenyl)-12-(9-phenylcarbazol-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 164761193
12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166916053
12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 121246467
7-fluoranthen-3-yl-10-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 137420887
5-(6-fluoranthen-3-ylnaphthalen-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118581057
12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 163447930

Frequently Asked Questions

What is the IUPAC name of 12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The IUPAC name of 12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 118580828) is 12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.
What is the SMILES notation for 12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The canonical SMILES for 12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is c1ccc2c(c1)-c1cccc3c(-c4ccc(-n5c6cc7sc8ccccc8c7cc6c6c7ccccc7ccc65)cc4)ccc-2c13.
What is the InChIKey of 12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The InChIKey is BKCZZKHLEFWPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25NS/c1-2-9-30-26(8-1)18-23-39-44(30)38-24-37-33-12-5-6-15-41(33)46-42(37)25-40(38)45(39)28-19-16-27(17-20-28)29-21-22-36-32-11-4-3-10-31(32)35-14-7-13-34(29)43(35)36/h1-25H.
What are the key properties of 12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 599.76 g/mol, XLogP of 12.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 118580828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).