11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane

C56H60N4O4S4 — CID 139198358

IUPAC11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane
SMILESCS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.Cc1ccc([C@H]2c3c([nH]c4ccccc43)-c3[nH]c4ccccc4c3[C@H](c3ccc(C)cc3)c3c([nH]c4ccccc43)-c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C48H36N4.4C2H6OS/c1-27-19-23-29(24-20-27)39-41-31-11-3-7-15-35(31)49-45(41)47-43(33-13-5-9-17-37(33)51-47)40(30-25-21-28(2)22-26-30)44-34-14-6-10-18-38(34)52-48(44)46-42(39)32-12-4-8-16-36(32)50-46;4*1-4(2)3/h3-26,39-40,49-52H,1-2H3;4*1-2H3/t39-,40-;;;;
InChIKeyDWZGWFACNKYCQK-YKENTKGCSA-N
MW981.39 g/mol
LogP12.22
Rot. Bonds2

About 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane

11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane (PubChem CID 139198358) has the molecular formula C56H60N4O4S4 and a molecular weight of 981.39 g/mol. Its IUPAC name is 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane.

Molecular Properties

Compound Name11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane
PubChem CID139198358
Molecular FormulaC56H60N4O4S4
Molecular Weight981.39 g/mol
Exact Mass980.35
IUPAC Name11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane
SMILESCS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.Cc1ccc([C@H]2c3c([nH]c4ccccc43)-c3[nH]c4ccccc4c3[C@H](c3ccc(C)cc3)c3c([nH]c4ccccc43)-c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C48H36N4.4C2H6OS/c1-27-19-23-29(24-20-27)39-41-31-11-3-7-15-35(31)49-45(41)47-43(33-13-5-9-17-37(33)51-47)40(30-25-21-28(2)22-26-30)44-34-14-6-10-18-38(34)52-48(44)46-42(39)32-12-4-8-16-36(32)50-46;4*1-4(2)3/h3-26,39-40,49-52H,1-2H3;4*1-2H3/t39-,40-;;;;
InChIKeyDWZGWFACNKYCQK-YKENTKGCSA-N
XLogP12.22
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.39
LogP ≤ 512.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane with MolForge

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Related Compounds

11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene
CID 139198359
1,3-dimethyl-10-phenyl-5,10-dihydroindeno[1,2-b]indole
CID 132521659
5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one
CID 53475181
2,12-diphenyl-10,15-diazapentacyclo[12.7.0.03,11.04,9.016,21]henicosa-1(14),3(11),4,6,8,12,16,18,20-nonaene
CID 132850896
(11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione
CID 100972317
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11394043
2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 102436901
(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
ethane;3-(4-methylphenyl)-1H-quinazoline-2,4-dione
CID 91492397
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3352504
(2-oxo-3-phenyl-1H-quinolin-4-yl) 4-methylbenzenesulfinate
CID 121337977

Frequently Asked Questions

What is the IUPAC name of 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane?
The IUPAC name of 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane (CID 139198358) is 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane.
What is the SMILES notation for 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane?
The canonical SMILES for 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane is CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.Cc1ccc([C@H]2c3c([nH]c4ccccc43)-c3[nH]c4ccccc4c3[C@H](c3ccc(C)cc3)c3c([nH]c4ccccc43)-c3[nH]c4ccccc4c32)cc1.
What is the InChIKey of 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane?
The InChIKey is DWZGWFACNKYCQK-YKENTKGCSA-N. The full InChI is InChI=1S/C48H36N4.4C2H6OS/c1-27-19-23-29(24-20-27)39-41-31-11-3-7-15-35(31)49-45(41)47-43(33-13-5-9-17-37(33)51-47)40(30-25-21-28(2)22-26-30)44-34-14-6-10-18-38(34)52-48(44)46-42(39)32-12-4-8-16-36(32)50-46;4*1-4(2)3/h3-26,39-40,49-52H,1-2H3;4*1-2H3/t39-,40-;;;;.
What are the key properties of 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane?
11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane has a molecular weight of 981.39 g/mol, XLogP of 12.22, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane is sourced from PubChem (CID 139198358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).