13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C64H44O6P2S — CID 140503601

IUPAC13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCC(C)(C)c1cc2ccccc2c(Sc2c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc3ccccc23)c1Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C64H44O6P2S/c1-64(2,3)51-38-44-21-9-15-27-50(44)63(61(51)70-72-67-54-35-30-41-18-6-12-24-47(41)59(54)60-48-25-13-7-19-42(48)31-36-55(60)68-72)73-62-49-26-14-8-20-43(49)32-37-56(62)69-71-65-52-33-28-39-16-4-10-22-45(39)57(52)58-46-23-11-5-17-40(46)29-34-53(58)66-71/h4-38H,1-3H3
InChIKeyFNQTZOBSTGKKQK-UHFFFAOYSA-N
MW1003.07 g/mol
LogP20.95
Rot. Bonds6

About 13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 140503601) has the molecular formula C64H44O6P2S and a molecular weight of 1003.07 g/mol. Its IUPAC name is 13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID140503601
Molecular FormulaC64H44O6P2S
Molecular Weight1003.07 g/mol
Exact Mass1002.23
IUPAC Name13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCC(C)(C)c1cc2ccccc2c(Sc2c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc3ccccc23)c1Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C64H44O6P2S/c1-64(2,3)51-38-44-21-9-15-27-50(44)63(61(51)70-72-67-54-35-30-41-18-6-12-24-47(41)59(54)60-48-25-13-7-19-42(48)31-36-55(60)68-72)73-62-49-26-14-8-20-43(49)32-37-56(62)69-71-65-52-33-28-39-16-4-10-22-45(39)57(52)58-46-23-11-5-17-40(46)29-34-53(58)66-71/h4-38H,1-3H3
InChIKeyFNQTZOBSTGKKQK-UHFFFAOYSA-N
XLogP20.95
TPSA71.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.07
LogP ≤ 520.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

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Related Compounds

13-[2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)phenyl]phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 10931126
tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane
CID 102007543
6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine
CID 14637270
[1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]oxy-(4-methylphenyl)phosphane
CID 58854971
13-[4-(trifluoromethyl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 11225299
tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate
CID 118530096
5-tert-butylchrysene
CID 140946805
6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine
CID 11069264
13-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 11457340
[3-butyl-1-[3-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane
CID 70956112
[13-[1-[2-[[10,16-bis(trimethylsilyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane
CID 102085820
2-[1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101238575

Frequently Asked Questions

What is the IUPAC name of 13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 140503601) is 13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is CC(C)(C)c1cc2ccccc2c(Sc2c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc3ccccc23)c1Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1.
What is the InChIKey of 13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is FNQTZOBSTGKKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44O6P2S/c1-64(2,3)51-38-44-21-9-15-27-50(44)63(61(51)70-72-67-54-35-30-41-18-6-12-24-47(41)59(54)60-48-25-13-7-19-42(48)31-36-55(60)68-72)73-62-49-26-14-8-20-43(49)32-37-56(62)69-71-65-52-33-28-39-16-4-10-22-45(39)57(52)58-46-23-11-5-17-40(46)29-34-53(58)66-71/h4-38H,1-3H3.
What are the key properties of 13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 1003.07 g/mol, XLogP of 20.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 140503601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).