25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene

C47H31NS — CID 142289865

IUPAC25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(-n4c5ccccc5c5c6ccc7ccc8sc9ccccc9c8c7c6ccc54)cc3)c21
InChIInChI=1S/C47H31NS/c1-47(2)38-15-6-3-10-32(38)35-14-9-13-31(46(35)47)28-18-22-30(23-19-28)48-39-16-7-4-11-36(39)44-34-24-20-29-21-27-42-45(37-12-5-8-17-41(37)49-42)43(29)33(34)25-26-40(44)48/h3-27H,1-2H3
InChIKeyYOWNRIIOIQDSLR-UHFFFAOYSA-N
MW641.84 g/mol
LogP13.43
Rot. Bonds2

About 25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene

25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene (PubChem CID 142289865) has the molecular formula C47H31NS and a molecular weight of 641.84 g/mol. Its IUPAC name is 25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene.

Molecular Properties

Compound Name25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
PubChem CID142289865
Molecular FormulaC47H31NS
Molecular Weight641.84 g/mol
Exact Mass641.22
IUPAC Name25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(-n4c5ccccc5c5c6ccc7ccc8sc9ccccc9c8c7c6ccc54)cc3)c21
InChIInChI=1S/C47H31NS/c1-47(2)38-15-6-3-10-32(38)35-14-9-13-31(46(35)47)28-18-22-30(23-19-28)48-39-16-7-4-11-36(39)44-34-24-20-29-21-27-42-45(37-12-5-8-17-41(37)49-42)43(29)33(34)25-26-40(44)48/h3-27H,1-2H3
InChIKeyYOWNRIIOIQDSLR-UHFFFAOYSA-N
XLogP13.43
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.84
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene with MolForge

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Related Compounds

14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118503122
2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole
CID 159745382
25-(3-carbazol-9-ylphenyl)-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289589
3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099001
3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole
CID 118099081
7-[9-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]benzo[c]carbazole
CID 170412646
14-[4-[4-[4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193395
3,10-bis(9,9-dimethylfluoren-1-yl)-7-(4-methylphenyl)benzo[c]carbazole
CID 175486857
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]dibenzothiophen-1-amine
CID 167322830
5-[4-[2,7-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(2-dibenzothiophen-3-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 126632745
9-(4-dibenzofuran-4-ylphenyl)-15,15-dimethyl-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 129193103
5-[6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)naphthalen-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 122548689

Frequently Asked Questions

What is the IUPAC name of 25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene?
The IUPAC name of 25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene (CID 142289865) is 25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene.
What is the SMILES notation for 25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene?
The canonical SMILES for 25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene is CC1(C)c2ccccc2-c2cccc(-c3ccc(-n4c5ccccc5c5c6ccc7ccc8sc9ccccc9c8c7c6ccc54)cc3)c21.
What is the InChIKey of 25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene?
The InChIKey is YOWNRIIOIQDSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31NS/c1-47(2)38-15-6-3-10-32(38)35-14-9-13-31(46(35)47)28-18-22-30(23-19-28)48-39-16-7-4-11-36(39)44-34-24-20-29-21-27-42-45(37-12-5-8-17-41(37)49-42)43(29)33(34)25-26-40(44)48/h3-27H,1-2H3.
What are the key properties of 25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene?
25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene has a molecular weight of 641.84 g/mol, XLogP of 13.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene is sourced from PubChem (CID 142289865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).