2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate

C75H81NO9S4 — CID 167021254

IUPAC2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
SMILESCC1=C(c2cc3ccccc3cc2C(=O)c2ccccc2)C(c2ccc(OCCOCCOC(=O)CCCCC(S)CCS)cc2)(c2ccc(OCCOCCOC(=O)CCCCC(S)CCS)cc2)c2cc(N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C75H81NO9S4/c1-54-67-38-33-62(76(60-21-7-3-8-22-60)61-23-9-4-10-24-61)53-70(67)75(73(54)68-51-56-19-11-12-20-57(56)52-69(68)74(79)55-17-5-2-6-18-55,58-29-34-63(35-30-58)82-45-41-80-43-47-84-71(77)27-15-13-25-65(88)39-49-86)59-31-36-64(37-32-59)83-46-42-81-44-48-85-72(78)28-16-14-26-66(89)40-50-87/h2-12,17-24,29-38,51-53,65-66,86-89H,13-16,25-28,39-50H2,1H3
InChIKeyBJZHDEKIFRARKH-UHFFFAOYSA-N
MW1268.74 g/mol
LogP17.05
Rot. Bonds36

About 2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate

2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate (PubChem CID 167021254) has the molecular formula C75H81NO9S4 and a molecular weight of 1268.74 g/mol. Its IUPAC name is 2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate.

Molecular Properties

Compound Name2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
PubChem CID167021254
Molecular FormulaC75H81NO9S4
Molecular Weight1268.74 g/mol
Exact Mass1267.48
IUPAC Name2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
SMILESCC1=C(c2cc3ccccc3cc2C(=O)c2ccccc2)C(c2ccc(OCCOCCOC(=O)CCCCC(S)CCS)cc2)(c2ccc(OCCOCCOC(=O)CCCCC(S)CCS)cc2)c2cc(N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C75H81NO9S4/c1-54-67-38-33-62(76(60-21-7-3-8-22-60)61-23-9-4-10-24-61)53-70(67)75(73(54)68-51-56-19-11-12-20-57(56)52-69(68)74(79)55-17-5-2-6-18-55,58-29-34-63(35-30-58)82-45-41-80-43-47-84-71(77)27-15-13-25-65(88)39-49-86)59-31-36-64(37-32-59)83-46-42-81-44-48-85-72(78)28-16-14-26-66(89)40-50-87/h2-12,17-24,29-38,51-53,65-66,86-89H,13-16,25-28,39-50H2,1H3
InChIKeyBJZHDEKIFRARKH-UHFFFAOYSA-N
XLogP17.05
TPSA109.83 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.74
LogP ≤ 517.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate with MolForge

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Related Compounds

3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine
CID 177490102
2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
CID 176837948
2-N,2-N,7-N,7-N-tetrakis[4-(2-methoxyethoxy)phenyl]-9,9-diphenylfluorene-2,7-diamine
CID 139762391
2-N,7-N-bis(4-butoxyphenyl)-2-N,7-N,9,9-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 161284315
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate
CID 59839504
2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate
CID 58194645
9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine
CID 146516723
2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate
CID 166903614
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
CID 139249337
N-[4-[2-[2-[2-[4-[benzoyl(methyl)amino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-N-methylbenzamide
CID 59720906
2-phenoxyethyl undecanoate
CID 54508523

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate?
The IUPAC name of 2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate (CID 167021254) is 2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate.
What is the SMILES notation for 2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate?
The canonical SMILES for 2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate is CC1=C(c2cc3ccccc3cc2C(=O)c2ccccc2)C(c2ccc(OCCOCCOC(=O)CCCCC(S)CCS)cc2)(c2ccc(OCCOCCOC(=O)CCCCC(S)CCS)cc2)c2cc(N(c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of 2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate?
The InChIKey is BJZHDEKIFRARKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H81NO9S4/c1-54-67-38-33-62(76(60-21-7-3-8-22-60)61-23-9-4-10-24-61)53-70(67)75(73(54)68-51-56-19-11-12-20-57(56)52-69(68)74(79)55-17-5-2-6-18-55,58-29-34-63(35-30-58)82-45-41-80-43-47-84-71(77)27-15-13-25-65(88)39-49-86)59-31-36-64(37-32-59)83-46-42-81-44-48-85-72(78)28-16-14-26-66(89)40-50-87/h2-12,17-24,29-38,51-53,65-66,86-89H,13-16,25-28,39-50H2,1H3.
What are the key properties of 2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate?
2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate has a molecular weight of 1268.74 g/mol, XLogP of 17.05, 36 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate is sourced from PubChem (CID 167021254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).