12-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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

C45H29N3S — CID 155020520

IUPAC12-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc4ccccc4nc3-n3c4cc5sc6ccccc6c5cc4c4c5ccccc5ccc43)cc21
InChIInChI=1S/C45H29N3S/c1-45(2)34-15-7-5-13-29(34)30-21-19-27(23-35(30)45)43-44(47-37-17-9-8-16-36(37)46-43)48-38-22-20-26-11-3-4-12-28(26)42(38)33-24-32-31-14-6-10-18-40(31)49-41(32)25-39(33)48/h3-25H,1-2H3
InChIKeyFBQGYGMCUGTRMV-UHFFFAOYSA-N
MW643.82 g/mol
LogP12.22
Rot. Bonds2

About 12-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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 155020520) has the molecular formula C45H29N3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 12-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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 CID155020520
Molecular FormulaC45H29N3S
Molecular Weight643.82 g/mol
Exact Mass643.21
IUPAC Name12-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc4ccccc4nc3-n3c4cc5sc6ccccc6c5cc4c4c5ccccc5ccc43)cc21
InChIInChI=1S/C45H29N3S/c1-45(2)34-15-7-5-13-29(34)30-21-19-27(23-35(30)45)43-44(47-37-17-9-8-16-36(37)46-43)48-38-22-20-26-11-3-4-12-28(26)42(38)33-24-32-31-14-6-10-18-40(31)49-41(32)25-39(33)48/h3-25H,1-2H3
InChIKeyFBQGYGMCUGTRMV-UHFFFAOYSA-N
XLogP12.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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

8-benzo[c]carbazol-7-yl-5-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]benzo[b]carbazole
CID 146375005
2-[2-(9-benzo[b]carbazol-5-ylbenzo[c]carbazol-7-yl)-3-(9,9-dimethylfluoren-2-yl)quinoxalin-6-yl]-9-carbazol-9-yl-7-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]benzo[c]carbazole
CID 166846343
15-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene
CID 162770065
9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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 129149755
2-(4-dibenzothiophen-1-ylphenyl)-3-(9,9-dimethylfluoren-2-yl)quinoxaline
CID 164985271
8-(9,9-dimethylfluoren-1-yl)-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142570363
12-[4-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]naphthalen-1-yl]-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 139362236
2-dibenzothiophen-4-yl-7-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]benzo[c]carbazole
CID 131979694
12-[2-(9,9-diphenylfluoren-2-yl)-9,9-dimethylindeno[1,2-b]pyrazin-3-yl]-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 146392064
7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-b]carbazole;7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 159655404
12-[3-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)quinoxalin-2-yl]-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 163588387
10-carbazol-9-yl-7-(3-dibenzothiophen-1-ylquinoxalin-2-yl)benzo[c]carbazole;10-carbazol-9-yl-7-(3-dibenzothiophen-2-ylquinoxalin-2-yl)benzo[c]carbazole;10-carbazol-9-yl-7-(3-dibenzothiophen-3-ylquinoxalin-2-yl)benzo[c]carbazole;10-carbazol-9-yl-7-(3-dibenzothiophen-4-ylquinoxalin-2-yl)benzo[c]carbazole
CID 163631396

Frequently Asked Questions

What is the IUPAC name of 12-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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 155020520) is 12-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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 CC1(C)c2ccccc2-c2ccc(-c3nc4ccccc4nc3-n3c4cc5sc6ccccc6c5cc4c4c5ccccc5ccc43)cc21.
What is the InChIKey of 12-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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 FBQGYGMCUGTRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S/c1-45(2)34-15-7-5-13-29(34)30-21-19-27(23-35(30)45)43-44(47-37-17-9-8-16-36(37)46-43)48-38-22-20-26-11-3-4-12-28(26)42(38)33-24-32-31-14-6-10-18-40(31)49-41(32)25-39(33)48/h3-25H,1-2H3.
What are the key properties of 12-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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 643.82 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]-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 155020520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).