5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine

C58H40N2S2 — CID 70923436

IUPAC5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
SMILESC1=CC(c2ccc(N(c3ccccc3)c3ccc4c(c3)Sc3cccc5c3c-4cc3sc4cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)ccc4c35)cc2)=CCC1
InChIInChI=1S/C58H40N2S2/c1-5-14-39(15-6-1)41-24-28-45(29-25-41)59(43-18-9-3-10-19-43)47-32-34-49-52-38-56-57(51-22-13-23-53(58(51)52)61-54(49)36-47)50-35-33-48(37-55(50)62-56)60(44-20-11-4-12-21-44)46-30-26-42(27-31-46)40-16-7-2-8-17-40/h2-5,7-38H,1,6H2
InChIKeyGYWIMWDUSKPMCE-UHFFFAOYSA-N
MW829.11 g/mol
LogP17.68
Rot. Bonds8

About 5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine

5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine (PubChem CID 70923436) has the molecular formula C58H40N2S2 and a molecular weight of 829.11 g/mol. Its IUPAC name is 5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine.

Molecular Properties

Compound Name5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
PubChem CID70923436
Molecular FormulaC58H40N2S2
Molecular Weight829.11 g/mol
Exact Mass828.26
IUPAC Name5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
SMILESC1=CC(c2ccc(N(c3ccccc3)c3ccc4c(c3)Sc3cccc5c3c-4cc3sc4cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)ccc4c35)cc2)=CCC1
InChIInChI=1S/C58H40N2S2/c1-5-14-39(15-6-1)41-24-28-45(29-25-41)59(43-18-9-3-10-19-43)47-32-34-49-52-38-56-57(51-22-13-23-53(58(51)52)61-54(49)36-47)50-35-33-48(37-55(50)62-56)60(44-20-11-4-12-21-44)46-30-26-42(27-31-46)40-16-7-2-8-17-40/h2-5,7-38H,1,6H2
InChIKeyGYWIMWDUSKPMCE-UHFFFAOYSA-N
XLogP17.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.11
LogP ≤ 517.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine with MolForge

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Related Compounds

5-N,18-N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-5-N,18-N-diphenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59182358
5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59181876
5-N,5-N,18-N,18-N-tetranaphthalen-1-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59182305
4-[2-[4-(N-(4-cyclohexa-1,5-dien-1-ylphenyl)anilino)phenyl]phenyl]-N,3-diphenyl-N-(4-phenylphenyl)aniline
CID 155393010
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenyl-N,N-bis[3-phenyl-4-(4-phenylphenyl)phenyl]aniline
CID 166990153
1-N,3-N-bis(4-tert-butylphenyl)-3-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 123682396
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 129111085
N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine
CID 89104741
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine
CID 170041721
N-[3-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 170299190
N-cyclohexa-1,5-dien-1-yl-4-[16-[4-(N-cyclohexa-1,5-dien-1-ylanilino)naphthalen-1-yl]-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-undecaen-5-yl]-N-phenylnaphthalen-1-amine
CID 89104673
3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
CID 121327972

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?
The IUPAC name of 5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine (CID 70923436) is 5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine.
What is the SMILES notation for 5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?
The canonical SMILES for 5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine is C1=CC(c2ccc(N(c3ccccc3)c3ccc4c(c3)Sc3cccc5c3c-4cc3sc4cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)ccc4c35)cc2)=CCC1.
What is the InChIKey of 5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?
The InChIKey is GYWIMWDUSKPMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2S2/c1-5-14-39(15-6-1)41-24-28-45(29-25-41)59(43-18-9-3-10-19-43)47-32-34-49-52-38-56-57(51-22-13-23-53(58(51)52)61-54(49)36-47)50-35-33-48(37-55(50)62-56)60(44-20-11-4-12-21-44)46-30-26-42(27-31-46)40-16-7-2-8-17-40/h2-5,7-38H,1,6H2.
What are the key properties of 5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?
5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine has a molecular weight of 829.11 g/mol, XLogP of 17.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine is sourced from PubChem (CID 70923436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).