36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene

C60H34N2OS — CID 118655990

IUPAC36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene
SMILESc1ccc(-n2c3ccccc3c3c4c(ccc32)=c2ccc3c(c2=c2c(ccc5sc6ccccc6c25)=c2ccc5oc6ccccc6c5c2=4)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C60H34N2OS/c1-3-15-35(16-4-1)61-45-23-11-7-19-41(45)53-47(61)31-27-37-38-28-32-48-54(42-20-8-12-24-46(42)62(48)36-17-5-2-6-18-36)58(38)60-40(30-34-52-56(60)44-22-10-14-26-51(44)64-52)39-29-33-50-55(59(39)57(37)53)43-21-9-13-25-49(43)63-50/h1-34H
InChIKeyCRUUKGBGSQWEHM-UHFFFAOYSA-N
MW831.01 g/mol
LogP15.61
Rot. Bonds2

About 36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene

36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene (PubChem CID 118655990) has the molecular formula C60H34N2OS and a molecular weight of 831.01 g/mol. Its IUPAC name is 36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene.

Molecular Properties

Compound Name36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene
PubChem CID118655990
Molecular FormulaC60H34N2OS
Molecular Weight831.01 g/mol
Exact Mass830.24
IUPAC Name36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene
SMILESc1ccc(-n2c3ccccc3c3c4c(ccc32)=c2ccc3c(c2=c2c(ccc5sc6ccccc6c25)=c2ccc5oc6ccccc6c5c2=4)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C60H34N2OS/c1-3-15-35(16-4-1)61-45-23-11-7-19-41(45)53-47(61)31-27-37-38-28-32-48-54(42-20-8-12-24-46(42)62(48)36-17-5-2-6-18-36)58(38)60-40(30-34-52-56(60)44-22-10-14-26-51(44)64-52)39-29-33-50-55(59(39)57(37)53)43-21-9-13-25-49(43)63-50/h1-34H
InChIKeyCRUUKGBGSQWEHM-UHFFFAOYSA-N
XLogP15.61
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.01
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene?
The IUPAC name of 36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene (CID 118655990) is 36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene.
What is the SMILES notation for 36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene?
The canonical SMILES for 36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene is c1ccc(-n2c3ccccc3c3c4c(ccc32)=c2ccc3c(c2=c2c(ccc5sc6ccccc6c25)=c2ccc5oc6ccccc6c5c2=4)c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene?
The InChIKey is CRUUKGBGSQWEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N2OS/c1-3-15-35(16-4-1)61-45-23-11-7-19-41(45)53-47(61)31-27-37-38-28-32-48-54(42-20-8-12-24-46(42)62(48)36-17-5-2-6-18-36)58(38)60-40(30-34-52-56(60)44-22-10-14-26-51(44)64-52)39-29-33-50-55(59(39)57(37)53)43-21-9-13-25-49(43)63-50/h1-34H.
What are the key properties of 36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene?
36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene has a molecular weight of 831.01 g/mol, XLogP of 15.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 36,45-diphenyl-10-oxa-19-thia-36,45-diazatridecacyclo[39.11.0.02,14.03,11.04,9.015,27.018,26.020,25.028,40.029,37.030,35.044,52.046,51]dopentaconta-1,3(11),4,6,8,12,14,16,18(26),20,22,24,27,29(37),30,32,34,38,40,42,44(52),46,48,50-tetracosaene is sourced from PubChem (CID 118655990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).