4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine

C58H37F5N2S — CID 89369097

IUPAC4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine
SMILESC=Cc1ccc(N(c2ccc3c4ccc(N(c5ccc(C=C)cc5)c5cccc6ccccc56)cc4c4c5ccc(C(F)(F)C(F)(F)F)cc5sc4c3c2)c2cccc3ccccc23)cc1
InChIInChI=1S/C58H37F5N2S/c1-3-36-19-24-41(25-20-36)64(52-17-9-13-38-11-5-7-15-45(38)52)43-28-31-47-48-32-29-44(65(42-26-21-37(4-2)22-27-42)53-18-10-14-39-12-6-8-16-46(39)53)35-51(48)56-55(50(47)34-43)49-30-23-40(33-54(49)66-56)57(59,60)58(61,62)63/h3-35H,1-2H2
InChIKeyITKFBKDVOVELHD-UHFFFAOYSA-N
MW889.01 g/mol
LogP18.55
Rot. Bonds9

About 4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine

4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine (PubChem CID 89369097) has the molecular formula C58H37F5N2S and a molecular weight of 889.01 g/mol. Its IUPAC name is 4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine.

Molecular Properties

Compound Name4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine
PubChem CID89369097
Molecular FormulaC58H37F5N2S
Molecular Weight889.01 g/mol
Exact Mass888.26
IUPAC Name4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine
SMILESC=Cc1ccc(N(c2ccc3c4ccc(N(c5ccc(C=C)cc5)c5cccc6ccccc56)cc4c4c5ccc(C(F)(F)C(F)(F)F)cc5sc4c3c2)c2cccc3ccccc23)cc1
InChIInChI=1S/C58H37F5N2S/c1-3-36-19-24-41(25-20-36)64(52-17-9-13-38-11-5-7-15-45(38)52)43-28-31-47-48-32-29-44(65(42-26-21-37(4-2)22-27-42)53-18-10-14-39-12-6-8-16-46(39)53)35-51(48)56-55(50(47)34-43)49-30-23-40(33-54(49)66-56)57(59,60)58(61,62)63/h3-35H,1-2H2
InChIKeyITKFBKDVOVELHD-UHFFFAOYSA-N
XLogP18.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.01
LogP ≤ 518.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine with MolForge

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Related Compounds

N-(4-ethenylphenyl)-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaen-4-amine
CID 144754323
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
N-(4-ethenylphenyl)-17-[(4-ethenylphenyl)-naphthalen-1-ylmethyl]-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaen-4-amine
CID 139545375
N-naphthalen-1-yl-N-phenyl-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 130465034
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
CID 170140474
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine
CID 144946695
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-dinaphthalen-2-yl-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 121260212
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-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
5-N,18-N-bis(4-tert-butylphenyl)-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 121260229

Frequently Asked Questions

What is the IUPAC name of 4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine?
The IUPAC name of 4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine (CID 89369097) is 4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine.
What is the SMILES notation for 4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine?
The canonical SMILES for 4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine is C=Cc1ccc(N(c2ccc3c4ccc(N(c5ccc(C=C)cc5)c5cccc6ccccc56)cc4c4c5ccc(C(F)(F)C(F)(F)F)cc5sc4c3c2)c2cccc3ccccc23)cc1.
What is the InChIKey of 4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine?
The InChIKey is ITKFBKDVOVELHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37F5N2S/c1-3-36-19-24-41(25-20-36)64(52-17-9-13-38-11-5-7-15-45(38)52)43-28-31-47-48-32-29-44(65(42-26-21-37(4-2)22-27-42)53-18-10-14-39-12-6-8-16-46(39)53)35-51(48)56-55(50(47)34-43)49-30-23-40(33-54(49)66-56)57(59,60)58(61,62)63/h3-35H,1-2H2.
What are the key properties of 4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine?
4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine has a molecular weight of 889.01 g/mol, XLogP of 18.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-18-(1,1,2,2,2-pentafluoroethyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine is sourced from PubChem (CID 89369097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).