5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine

C54H46N2S2 — CID 59182459

IUPAC5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
SMILESCc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc3c(c2)Sc2ccc4c5c(ccc-3c25)-c2ccc(N(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)cc2S4)c1
InChIInChI=1S/C54H46N2S2/c1-31-17-32(2)22-41(21-31)55(42-23-33(3)18-34(4)24-42)39-9-11-45-47-13-14-48-46-12-10-40(30-52(46)58-50-16-15-49(53(47)54(48)50)57-51(45)29-39)56(43-25-35(5)19-36(6)26-43)44-27-37(7)20-38(8)28-44/h9-30H,1-8H3
InChIKeyROEFVRSDJHCFRC-UHFFFAOYSA-N
MW787.11 g/mol
LogP16.51
Rot. Bonds6

About 5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine

5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine (PubChem CID 59182459) has the molecular formula C54H46N2S2 and a molecular weight of 787.11 g/mol. Its IUPAC name is 5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine.

Molecular Properties

Compound Name5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
PubChem CID59182459
Molecular FormulaC54H46N2S2
Molecular Weight787.11 g/mol
Exact Mass786.31
IUPAC Name5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
SMILESCc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc3c(c2)Sc2ccc4c5c(ccc-3c25)-c2ccc(N(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)cc2S4)c1
InChIInChI=1S/C54H46N2S2/c1-31-17-32(2)22-41(21-31)55(42-23-33(3)18-34(4)24-42)39-9-11-45-47-13-14-48-46-12-10-40(30-52(46)58-50-16-15-49(53(47)54(48)50)57-51(45)29-39)56(43-25-35(5)19-36(6)26-43)44-27-37(7)20-38(8)28-44/h9-30H,1-8H3
InChIKeyROEFVRSDJHCFRC-UHFFFAOYSA-N
XLogP16.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.11
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine with MolForge

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Related Compounds

5,16-dimethyl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene
CID 70923107
N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline
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5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dimethyl-8,13-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 59181715
4-N-(4-aminophenyl)-4-N-(3,5-dimethylphenyl)benzene-1,4-diamine
CID 132519467
3,5-dimethyl-N,N-diphenylaniline
CID 10516410
4-N,4-N-bis(3,5-dimethylphenyl)-1-N-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 22964147
7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 153303351
N,N-bis(3,5-dimethylphenyl)-7-[(E)-2-[4-[(E)-2-[7-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethylfluoren-2-amine
CID 59246175
3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline
CID 20562854
3,5-dimethyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;ethane
CID 54172091
N-(3,5-dimethylphenyl)-N-(4-ethenylphenyl)-3,5-dimethylaniline
CID 69460355
14-N-naphthalen-2-yl-5-N,14-N-diphenyl-5-N-(4-trimethylsilylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine
CID 123316620

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine?
The IUPAC name of 5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine (CID 59182459) is 5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine.
What is the SMILES notation for 5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine?
The canonical SMILES for 5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine is Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc3c(c2)Sc2ccc4c5c(ccc-3c25)-c2ccc(N(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)cc2S4)c1.
What is the InChIKey of 5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine?
The InChIKey is ROEFVRSDJHCFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N2S2/c1-31-17-32(2)22-41(21-31)55(42-23-33(3)18-34(4)24-42)39-9-11-45-47-13-14-48-46-12-10-40(30-52(46)58-50-16-15-49(53(47)54(48)50)57-51(45)29-39)56(43-25-35(5)19-36(6)26-43)44-27-37(7)20-38(8)28-44/h9-30H,1-8H3.
What are the key properties of 5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine?
5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine has a molecular weight of 787.11 g/mol, XLogP of 16.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine is sourced from PubChem (CID 59182459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).