9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine

C60H50F4N2 — CID 59805296

IUPAC9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(F)c(F)c(F)c(F)c4c4cc(N(c5ccc(C)cc5)c5ccc(C(C)(C)C)cc5)c5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C60H50F4N2/c1-35-17-25-39(26-18-35)65(41-29-21-37(22-30-41)59(3,4)5)49-33-47-51(45-15-11-9-13-43(45)49)52-46-16-12-10-14-44(46)50(34-48(52)54-53(47)55(61)57(63)58(64)56(54)62)66(40-27-19-36(2)20-28-40)42-31-23-38(24-32-42)60(6,7)8/h9-34H,1-8H3
InChIKeyPJLVZHMDJVSBAT-UHFFFAOYSA-N
MW875.07 g/mol
LogP18.16
Rot. Bonds6

About 9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine

9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine (PubChem CID 59805296) has the molecular formula C60H50F4N2 and a molecular weight of 875.07 g/mol. Its IUPAC name is 9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine.

Molecular Properties

Compound Name9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine
PubChem CID59805296
Molecular FormulaC60H50F4N2
Molecular Weight875.07 g/mol
Exact Mass874.39
IUPAC Name9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(F)c(F)c(F)c(F)c4c4cc(N(c5ccc(C)cc5)c5ccc(C(C)(C)C)cc5)c5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C60H50F4N2/c1-35-17-25-39(26-18-35)65(41-29-21-37(22-30-41)59(3,4)5)49-33-47-51(45-15-11-9-13-43(45)49)52-46-16-12-10-14-44(46)50(34-48(52)54-53(47)55(61)57(63)58(64)56(54)62)66(40-27-19-36(2)20-28-40)42-31-23-38(24-32-42)60(6,7)8/h9-34H,1-8H3
InChIKeyPJLVZHMDJVSBAT-UHFFFAOYSA-N
XLogP18.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.07
LogP ≤ 518.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine with MolForge

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Related Compounds

9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine
CID 59805356
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
CID 126627134
12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 90869700
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-tert-butylphenyl)pyrene-1,3,6,8-tetramine
CID 167403972
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
9-N,10-N-bis(4-tert-butylphenyl)-2-methyl-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58371111
3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine
CID 118581671
9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)-12-oxapentacyclo[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 90263216
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine
CID 22900171

Frequently Asked Questions

What is the IUPAC name of 9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine?
The IUPAC name of 9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine (CID 59805296) is 9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine.
What is the SMILES notation for 9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine?
The canonical SMILES for 9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(F)c(F)c(F)c(F)c4c4cc(N(c5ccc(C)cc5)c5ccc(C(C)(C)C)cc5)c5ccccc5c4c3c3ccccc23)cc1.
What is the InChIKey of 9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine?
The InChIKey is PJLVZHMDJVSBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50F4N2/c1-35-17-25-39(26-18-35)65(41-29-21-37(22-30-41)59(3,4)5)49-33-47-51(45-15-11-9-13-43(45)49)52-46-16-12-10-14-44(46)50(34-48(52)54-53(47)55(61)57(63)58(64)56(54)62)66(40-27-19-36(2)20-28-40)42-31-23-38(24-32-42)60(6,7)8/h9-34H,1-8H3.
What are the key properties of 9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine?
9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine has a molecular weight of 875.07 g/mol, XLogP of 18.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine is sourced from PubChem (CID 59805296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).