5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

C80H52F2N2S — CID 121260226

IUPAC5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILESFc1c(-c2ccccc2)cc(-c2ccccc2)cc1N(c1ccc2c(c1)sc1c3ccc(N(c4ccccc4-c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4F)cc3c3ccccc3c21)c1ccccc1-c1ccccc1
InChIInChI=1S/C80H52F2N2S/c81-78-69(57-33-15-5-16-34-57)47-59(53-25-7-1-8-26-53)49-74(78)83(72-41-23-21-37-63(72)55-29-11-3-12-30-55)61-43-45-67-71(51-61)65-39-19-20-40-66(65)77-68-46-44-62(52-76(68)85-80(67)77)84(73-42-24-22-38-64(73)56-31-13-4-14-32-56)75-50-60(54-27-9-2-10-28-54)48-70(79(75)82)58-35-17-6-18-36-58/h1-52H
InChIKeyKTSAFYAUJXPRKQ-UHFFFAOYSA-N
MW1111.37 g/mol
LogP23.58
Rot. Bonds12

About 5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (PubChem CID 121260226) has the molecular formula C80H52F2N2S and a molecular weight of 1111.37 g/mol. Its IUPAC name is 5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

Molecular Properties

Compound Name5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
PubChem CID121260226
Molecular FormulaC80H52F2N2S
Molecular Weight1111.37 g/mol
Exact Mass1110.38
IUPAC Name5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILESFc1c(-c2ccccc2)cc(-c2ccccc2)cc1N(c1ccc2c(c1)sc1c3ccc(N(c4ccccc4-c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4F)cc3c3ccccc3c21)c1ccccc1-c1ccccc1
InChIInChI=1S/C80H52F2N2S/c81-78-69(57-33-15-5-16-34-57)47-59(53-25-7-1-8-26-53)49-74(78)83(72-41-23-21-37-63(72)55-29-11-3-12-30-55)61-43-45-67-71(51-61)65-39-19-20-40-66(65)77-68-46-44-62(52-76(68)85-80(67)77)84(73-42-24-22-38-64(73)56-31-13-4-14-32-56)75-50-60(54-27-9-2-10-28-54)48-70(79(75)82)58-35-17-6-18-36-58/h1-52H
InChIKeyKTSAFYAUJXPRKQ-UHFFFAOYSA-N
XLogP23.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.37
LogP ≤ 523.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine with MolForge

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Related Compounds

5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121259945
N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine
CID 121260127
5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 140709014
5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 158179164
5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 159956742
5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260081
5-N,5-N,18-N,18-N-tetraphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121259965
5-N,18-N-dinaphthalen-1-yl-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260048
5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-dibenzothiophen-2-yl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 158660183
N,N-bis(2-phenylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-23-amine
CID 130465164
N,N-bis(2-phenylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-amine
CID 130465274
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130465215

Frequently Asked Questions

What is the IUPAC name of 5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The IUPAC name of 5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (CID 121260226) is 5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.
What is the SMILES notation for 5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The canonical SMILES for 5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is Fc1c(-c2ccccc2)cc(-c2ccccc2)cc1N(c1ccc2c(c1)sc1c3ccc(N(c4ccccc4-c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4F)cc3c3ccccc3c21)c1ccccc1-c1ccccc1.
What is the InChIKey of 5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The InChIKey is KTSAFYAUJXPRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H52F2N2S/c81-78-69(57-33-15-5-16-34-57)47-59(53-25-7-1-8-26-53)49-74(78)83(72-41-23-21-37-63(72)55-29-11-3-12-30-55)61-43-45-67-71(51-61)65-39-19-20-40-66(65)77-68-46-44-62(52-76(68)85-80(67)77)84(73-42-24-22-38-64(73)56-31-13-4-14-32-56)75-50-60(54-27-9-2-10-28-54)48-70(79(75)82)58-35-17-6-18-36-58/h1-52H.
What are the key properties of 5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine has a molecular weight of 1111.37 g/mol, XLogP of 23.58, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is sourced from PubChem (CID 121260226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).