3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol

C53H40N2S — CID 130449911

IUPAC3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol
SMILESC/C=C\c1c(N)c2cc(-c3cccc(-c4c5c(c(-c6cccc(-c7cccc8ccccc78)c6)c6ccccc46)CCC=C5)c3)ccc2n1-c1cccc(S)c1
InChIInChI=1S/C53H40N2S/c1-2-13-50-53(54)48-32-36(28-29-49(48)55(50)40-20-12-21-41(56)33-40)35-16-9-18-38(30-35)51-44-23-5-7-25-46(44)52(47-26-8-6-24-45(47)51)39-19-10-17-37(31-39)43-27-11-15-34-14-3-4-22-42(34)43/h2-7,9-25,27-33,56H,8,26,54H2,1H3/b13-2-
InChIKeyMTGFIDBXURMBRI-SILLCRNTSA-N
MW736.98 g/mol
LogP14.47
Rot. Bonds6

About 3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol

3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol (PubChem CID 130449911) has the molecular formula C53H40N2S and a molecular weight of 736.98 g/mol. Its IUPAC name is 3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol.

Molecular Properties

Compound Name3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol
PubChem CID130449911
Molecular FormulaC53H40N2S
Molecular Weight736.98 g/mol
Exact Mass736.29
IUPAC Name3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol
SMILESC/C=C\c1c(N)c2cc(-c3cccc(-c4c5c(c(-c6cccc(-c7cccc8ccccc78)c6)c6ccccc46)CCC=C5)c3)ccc2n1-c1cccc(S)c1
InChIInChI=1S/C53H40N2S/c1-2-13-50-53(54)48-32-36(28-29-49(48)55(50)40-20-12-21-41(56)33-40)35-16-9-18-38(30-35)51-44-23-5-7-25-46(44)52(47-26-8-6-24-45(47)51)39-19-10-17-37(31-39)43-27-11-15-34-14-3-4-22-42(34)43/h2-7,9-25,27-33,56H,8,26,54H2,1H3/b13-2-
InChIKeyMTGFIDBXURMBRI-SILLCRNTSA-N
XLogP14.47
TPSA30.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.98
LogP ≤ 514.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
(Z)-2-[5-[4-[10-(7H-benzo[7]annulen-4-yl)-3,4-dihydroanthracen-9-yl]phenyl]-3-methyl-1-phenylindol-2-yl]ethenamine
CID 126605091
2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol
CID 166906974
5-[10-(3-naphthalen-2-ylphenyl)-1,2-dihydroanthracen-9-yl]benzo[c]phenanthrene
CID 143811534
3-[9-(3-naphthalen-1-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 159858070
3-naphthalen-1-yl-9-[3-(3-phenylcarbazol-9-yl)phenyl]carbazole
CID 58084668
2-methyl-1-phenyl-6-[4-(10-phenyl-1,2-dihydroanthracen-9-yl)phenyl]benzimidazole
CID 129305926
3-(4-carbazol-9-yl-2,5-dimethylphenyl)-9-[4-(10-phenyl-3,4-dihydroanthracen-9-yl)phenyl]carbazole
CID 163710464
1-[3-[3-amino-5-(5-phenyl-3-pyridinyl)-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-5-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-pyridinyl]-2-[(Z)-prop-1-enyl]indol-3-amine;ethane;ethene
CID 144687360
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline
CID 166571246
8-(9,10-dinaphthalen-2-yl-5,6-dihydroanthracen-2-yl)-5-phenylpyrido[4,3-b]indole
CID 146360933
3-[9-(3-naphthalen-1-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 159770105

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol?
The IUPAC name of 3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol (CID 130449911) is 3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol.
What is the SMILES notation for 3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol?
The canonical SMILES for 3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol is C/C=C\c1c(N)c2cc(-c3cccc(-c4c5c(c(-c6cccc(-c7cccc8ccccc78)c6)c6ccccc46)CCC=C5)c3)ccc2n1-c1cccc(S)c1.
What is the InChIKey of 3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol?
The InChIKey is MTGFIDBXURMBRI-SILLCRNTSA-N. The full InChI is InChI=1S/C53H40N2S/c1-2-13-50-53(54)48-32-36(28-29-49(48)55(50)40-20-12-21-41(56)33-40)35-16-9-18-38(30-35)51-44-23-5-7-25-46(44)52(47-26-8-6-24-45(47)51)39-19-10-17-37(31-39)43-27-11-15-34-14-3-4-22-42(34)43/h2-7,9-25,27-33,56H,8,26,54H2,1H3/b13-2-.
What are the key properties of 3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol?
3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol has a molecular weight of 736.98 g/mol, XLogP of 14.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol is sourced from PubChem (CID 130449911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).