7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene

C53H30N2S — CID 154600808

IUPAC7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3nc(-c4cccc5ccccc45)c4ccc5sc6cc7ccccc7cc6c5c4n3)ccc21
InChIInChI=1S/C53H30N2S/c1-2-14-33-30-48-42(28-32(33)13-1)49-47(56-48)27-25-40-50(39-20-11-15-31-12-3-4-16-35(31)39)54-52(55-51(40)49)34-24-26-46-41(29-34)38-19-7-10-23-45(38)53(46)43-21-8-5-17-36(43)37-18-6-9-22-44(37)53/h1-30H
InChIKeySXFPOTTUBWOLCH-UHFFFAOYSA-N
MW726.90 g/mol
LogP13.98
Rot. Bonds2

About 7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene

7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene (PubChem CID 154600808) has the molecular formula C53H30N2S and a molecular weight of 726.90 g/mol. Its IUPAC name is 7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene.

Molecular Properties

Compound Name7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
PubChem CID154600808
Molecular FormulaC53H30N2S
Molecular Weight726.90 g/mol
Exact Mass726.21
IUPAC Name7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3nc(-c4cccc5ccccc45)c4ccc5sc6cc7ccccc7cc6c5c4n3)ccc21
InChIInChI=1S/C53H30N2S/c1-2-14-33-30-48-42(28-32(33)13-1)49-47(56-48)27-25-40-50(39-20-11-15-31-12-3-4-16-35(31)39)54-52(55-51(40)49)34-24-26-46-41(29-34)38-19-7-10-23-45(38)53(46)43-21-8-5-17-36(43)37-18-6-9-22-44(37)53/h1-30H
InChIKeySXFPOTTUBWOLCH-UHFFFAOYSA-N
XLogP13.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.90
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene with MolForge

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Related Compounds

5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 159281088
7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
CID 154600957
5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 154600953
4,6-bis(4-naphthalen-1-ylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 130261377
4-dibenzothiophen-1-yl-6-(3,5-diphenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 153288145
5-(9,9-diethylfluoren-3-yl)-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 160728314
2-dibenzothiophen-3-yl-4-phenyl-6-(4-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)-1,3,5-triazine
CID 153357881
2,4-diphenyl-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 156734871
4-(4-naphthalen-1-ylphenyl)-6-phenyl-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 130261219
2-(4-naphthalen-1-ylphenyl)-4-pyridin-4-yl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 130261119
2-dibenzothiophen-2-yl-4-phenyl-6-[2-(9,9'-spirobi[fluorene]-3-yl)phenyl]-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-[2-(9,9'-spirobi[fluorene]-3-yl)phenyl]-1,3,5-triazine;2-dibenzothiophen-4-yl-4-phenyl-6-[2-(9,9'-spirobi[fluorene]-3-yl)phenyl]-1,3,5-triazine
CID 158295302
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684

Frequently Asked Questions

What is the IUPAC name of 7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene?
The IUPAC name of 7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene (CID 154600808) is 7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene.
What is the SMILES notation for 7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene?
The canonical SMILES for 7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3nc(-c4cccc5ccccc45)c4ccc5sc6cc7ccccc7cc6c5c4n3)ccc21.
What is the InChIKey of 7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene?
The InChIKey is SXFPOTTUBWOLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N2S/c1-2-14-33-30-48-42(28-32(33)13-1)49-47(56-48)27-25-40-50(39-20-11-15-31-12-3-4-16-35(31)39)54-52(55-51(40)49)34-24-26-46-41(29-34)38-19-7-10-23-45(38)53(46)43-21-8-5-17-36(43)37-18-6-9-22-44(37)53/h1-30H.
What are the key properties of 7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene?
7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene has a molecular weight of 726.90 g/mol, XLogP of 13.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene is sourced from PubChem (CID 154600808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).