21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C55H36N4S — CID 142355908

IUPAC21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Sc2cc3c(cc21)c1ccccc1n3-c1nc(-c2ccccc2)nc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C55H36N4S/c1-54(2)43-27-13-15-30-48(43)60-49-32-47-39(31-45(49)54)36-21-9-14-29-46(36)59(47)53-57-51(33-17-4-3-5-18-33)56-52(58-53)38-23-16-28-44-50(38)37-22-8-12-26-42(37)55(44)40-24-10-6-19-34(40)35-20-7-11-25-41(35)55/h3-32H,1-2H3
InChIKeyZILXOFWKMXAYJO-UHFFFAOYSA-N
MW784.99 g/mol
LogP13.44
Rot. Bonds3

About 21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 142355908) has the molecular formula C55H36N4S and a molecular weight of 784.99 g/mol. Its IUPAC name is 21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID142355908
Molecular FormulaC55H36N4S
Molecular Weight784.99 g/mol
Exact Mass784.27
IUPAC Name21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Sc2cc3c(cc21)c1ccccc1n3-c1nc(-c2ccccc2)nc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C55H36N4S/c1-54(2)43-27-13-15-30-48(43)60-49-32-47-39(31-45(49)54)36-21-9-14-29-46(36)59(47)53-57-51(33-17-4-3-5-18-33)56-52(58-53)38-23-16-28-44-50(38)37-22-8-12-26-42(37)55(44)40-24-10-6-19-34(40)35-20-7-11-25-41(35)55/h3-32H,1-2H3
InChIKeyZILXOFWKMXAYJO-UHFFFAOYSA-N
XLogP13.44
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Related Compounds

9-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 90059498
5'-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 162362854
11'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-phenylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 156559628
9-[3-[4-carbazol-9-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 163655067
9-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]carbazole
CID 168836616
9-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 142504785
9-[4-carbazol-9-yl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 168742739
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene]
CID 163786674
10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351698
3,12-diphenyl-11-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 154596185
9-[4-carbazol-9-yl-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-1,3,5-triazin-2-yl]-2,7-diphenylcarbazole
CID 168742594
9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 166737994

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 142355908) is 21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC1(C)c2ccccc2Sc2cc3c(cc21)c1ccccc1n3-c1nc(-c2ccccc2)nc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)n1.
What is the InChIKey of 21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is ZILXOFWKMXAYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4S/c1-54(2)43-27-13-15-30-48(43)60-49-32-47-39(31-45(49)54)36-21-9-14-29-46(36)59(47)53-57-51(33-17-4-3-5-18-33)56-52(58-53)38-23-16-28-44-50(38)37-22-8-12-26-42(37)55(44)40-24-10-6-19-34(40)35-20-7-11-25-41(35)55/h3-32H,1-2H3.
What are the key properties of 21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 784.99 g/mol, XLogP of 13.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 142355908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).