9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

C80H48F2N2O2S — CID 90263814

IUPAC9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1cc2sc3cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)c4ccccc4c3c2c2ccccc12)c1cccc2c1oc1ccccc12
InChIInChI=1S/C80H48F2N2O2S/c81-65-45-53(49-23-5-1-6-24-49)43-63(51-27-9-3-10-28-51)77(65)83(67-39-21-37-61-57-33-17-19-41-71(57)85-79(61)67)69-47-73-75(59-35-15-13-31-55(59)69)76-60-36-16-14-32-56(60)70(48-74(76)87-73)84(68-40-22-38-62-58-34-18-20-42-72(58)86-80(62)68)78-64(52-29-11-4-12-30-52)44-54(46-66(78)82)50-25-7-2-8-26-50/h1-48H
InChIKeyGHAMVGORDFENLW-UHFFFAOYSA-N
MW1139.34 g/mol
LogP24.05
Rot. Bonds10

About 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (PubChem CID 90263814) has the molecular formula C80H48F2N2O2S and a molecular weight of 1139.34 g/mol. Its IUPAC name is 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.

Molecular Properties

Compound Name9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
PubChem CID90263814
Molecular FormulaC80H48F2N2O2S
Molecular Weight1139.34 g/mol
Exact Mass1138.34
IUPAC Name9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1cc2sc3cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)c4ccccc4c3c2c2ccccc12)c1cccc2c1oc1ccccc12
InChIInChI=1S/C80H48F2N2O2S/c81-65-45-53(49-23-5-1-6-24-49)43-63(51-27-9-3-10-28-51)77(65)83(67-39-21-37-61-57-33-17-19-41-71(57)85-79(61)67)69-47-73-75(59-35-15-13-31-55(59)69)76-60-36-16-14-32-56(60)70(48-74(76)87-73)84(68-40-22-38-62-58-34-18-20-42-72(58)86-80(62)68)78-64(52-29-11-4-12-30-52)44-54(46-66(78)82)50-25-7-2-8-26-50/h1-48H
InChIKeyGHAMVGORDFENLW-UHFFFAOYSA-N
XLogP24.05
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.34
LogP ≤ 524.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine with MolForge

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Related Compounds

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CID 23593210
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CID 87618131
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-2-phenylphenyl)pyrene-1,6-diamine
CID 87618138
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 87618145
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine
CID 87618841
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
CID 87618842
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine
CID 87618938
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 87618947
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
CID 87619552
1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
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1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
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CID 89254520

Frequently Asked Questions

What is the IUPAC name of 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The IUPAC name of 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (CID 90263814) is 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.
What is the SMILES notation for 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The canonical SMILES for 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1cc2sc3cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)c4ccccc4c3c2c2ccccc12)c1cccc2c1oc1ccccc12.
What is the InChIKey of 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The InChIKey is GHAMVGORDFENLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H48F2N2O2S/c81-65-45-53(49-23-5-1-6-24-49)43-63(51-27-9-3-10-28-51)77(65)83(67-39-21-37-61-57-33-17-19-41-71(57)85-79(61)67)69-47-73-75(59-35-15-13-31-55(59)69)76-60-36-16-14-32-56(60)70(48-74(76)87-73)84(68-40-22-38-62-58-34-18-20-42-72(58)86-80(62)68)78-64(52-29-11-4-12-30-52)44-54(46-66(78)82)50-25-7-2-8-26-50/h1-48H.
What are the key properties of 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine has a molecular weight of 1139.34 g/mol, XLogP of 24.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is sourced from PubChem (CID 90263814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).