12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

C42H28N2S — CID 118503220

IUPAC12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc(-n4c5ccc6ccccc6c5c5ccc6c7ccccc7sc6c54)nc3)ccc21
InChIInChI=1S/C42H28N2S/c1-42(2)34-13-7-5-11-29(34)33-23-26(15-20-35(33)42)27-17-22-38(43-24-27)44-36-21-16-25-9-3-4-10-28(25)39(36)32-19-18-31-30-12-6-8-14-37(30)45-41(31)40(32)44/h3-24H,1-2H3
InChIKeyNXWUOPSCRBGVBV-UHFFFAOYSA-N
MW592.77 g/mol
LogP11.67
Rot. Bonds2

About 12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (PubChem CID 118503220) has the molecular formula C42H28N2S and a molecular weight of 592.77 g/mol. Its IUPAC name is 12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
PubChem CID118503220
Molecular FormulaC42H28N2S
Molecular Weight592.77 g/mol
Exact Mass592.20
IUPAC Name12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc(-n4c5ccc6ccccc6c5c5ccc6c7ccccc7sc6c54)nc3)ccc21
InChIInChI=1S/C42H28N2S/c1-42(2)34-13-7-5-11-29(34)33-23-26(15-20-35(33)42)27-17-22-38(43-24-27)44-36-21-16-25-9-3-4-10-28(25)39(36)32-19-18-31-30-12-6-8-14-37(30)45-41(31)40(32)44/h3-24H,1-2H3
InChIKeyNXWUOPSCRBGVBV-UHFFFAOYSA-N
XLogP11.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene with MolForge

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Related Compounds

7-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-[1]benzothiolo[2,3-b]carbazole
CID 118503125
12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 157221930
5-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 118502384
5-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-6,6-dimethylindeno[2,1-b]indole
CID 121298607
7-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaene
CID 130214065
15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130191018
18-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130191050
8-(9,9-dimethylfluoren-3-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzo[c]carbazole;ethane
CID 142570369
11-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130214056
5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7,7-dimethyl-3-phenylindeno[2,1-b]carbazole;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7,7-diphenylindeno[2,1-b]carbazole;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-methyl-7-phenylindeno[2,1-b]carbazole;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 164985891
2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran
CID 121421024
20-(9,9-dimethylfluoren-2-yl)-24-naphthalen-1-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 129038129

Frequently Asked Questions

What is the IUPAC name of 12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The IUPAC name of 12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (CID 118503220) is 12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The canonical SMILES for 12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is CC1(C)c2ccccc2-c2cc(-c3ccc(-n4c5ccc6ccccc6c5c5ccc6c7ccccc7sc6c54)nc3)ccc21.
What is the InChIKey of 12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The InChIKey is NXWUOPSCRBGVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2S/c1-42(2)34-13-7-5-11-29(34)33-23-26(15-20-35(33)42)27-17-22-38(43-24-27)44-36-21-16-25-9-3-4-10-28(25)39(36)32-19-18-31-30-12-6-8-14-37(30)45-41(31)40(32)44/h3-24H,1-2H3.
What are the key properties of 12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene has a molecular weight of 592.77 g/mol, XLogP of 11.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 118503220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).