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

C66H46N2S2 — CID 89104673

IUPACN-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
SMILESC1=CC(N(c2ccccc2)c2ccc(-c3ccc4c(c3)Sc3ccc5c6c(ccc-4c36)-c3ccc(-c4ccc(N(C6=CCCC=C6)c6ccccc6)c6ccccc46)cc3S5)c3ccccc23)=CCC1
InChIInChI=1S/C66H46N2S2/c1-5-17-45(18-6-1)67(46-19-7-2-8-20-46)59-37-35-49(51-25-13-15-27-53(51)59)43-29-31-55-57-33-34-58-56-32-30-44(42-64(56)70-62-40-39-61(65(57)66(58)62)69-63(55)41-43)50-36-38-60(54-28-16-14-26-52(50)54)68(47-21-9-3-10-22-47)48-23-11-4-12-24-48/h1,3,5-7,9-11,13-42H,2,4,8,12H2
InChIKeySOUMXLIIPPSHLQ-UHFFFAOYSA-N
MW931.24 g/mol
LogP19.49
Rot. Bonds8

About 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

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 (PubChem CID 89104673) has the molecular formula C66H46N2S2 and a molecular weight of 931.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID89104673
Molecular FormulaC66H46N2S2
Molecular Weight931.24 g/mol
Exact Mass930.31
IUPAC NameN-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
SMILESC1=CC(N(c2ccccc2)c2ccc(-c3ccc4c(c3)Sc3ccc5c6c(ccc-4c36)-c3ccc(-c4ccc(N(C6=CCCC=C6)c6ccccc6)c6ccccc46)cc3S5)c3ccccc23)=CCC1
InChIInChI=1S/C66H46N2S2/c1-5-17-45(18-6-1)67(46-19-7-2-8-20-46)59-37-35-49(51-25-13-15-27-53(51)59)43-29-31-55-57-33-34-58-56-32-30-44(42-64(56)70-62-40-39-61(65(57)66(58)62)69-63(55)41-43)50-36-38-60(54-28-16-14-26-52(50)54)68(47-21-9-3-10-22-47)48-23-11-4-12-24-48/h1,3,5-7,9-11,13-42H,2,4,8,12H2
InChIKeySOUMXLIIPPSHLQ-UHFFFAOYSA-N
XLogP19.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.24
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

4-N-cyclohexa-1,5-dien-1-yl-4-N-phenylnaphthalene-1,4-diamine
CID 145158036
6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine
CID 129054725
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
N-[3-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 170299190
10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
CID 89189854
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
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
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-phenyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
CID 170183410
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 145436467
N-cyclohexa-1,5-dien-1-yl-N-[4-[4-(2-phenylindol-1-yl)phenyl]phenyl]naphthalen-1-amine
CID 134236286
4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline
CID 90833683

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC(N(c2ccccc2)c2ccc(-c3ccc4c(c3)Sc3ccc5c6c(ccc-4c36)-c3ccc(-c4ccc(N(C6=CCCC=C6)c6ccccc6)c6ccccc46)cc3S5)c3ccccc23)=CCC1.
What is the InChIKey of 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?
The InChIKey is SOUMXLIIPPSHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N2S2/c1-5-17-45(18-6-1)67(46-19-7-2-8-20-46)59-37-35-49(51-25-13-15-27-53(51)59)43-29-31-55-57-33-34-58-56-32-30-44(42-64(56)70-62-40-39-61(65(57)66(58)62)69-63(55)41-43)50-36-38-60(54-28-16-14-26-52(50)54)68(47-21-9-3-10-22-47)48-23-11-4-12-24-48/h1,3,5-7,9-11,13-42H,2,4,8,12H2.
What are the key properties of 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?
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 has a molecular weight of 931.24 g/mol, XLogP of 19.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89104673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).