4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

C59H54N2 — CID 118360263

IUPAC4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cccc4c2c-3cc2c3ccccc3c(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc42)cc1
InChIInChI=1S/C59H54N2/c1-57(2,3)39-26-30-43(31-27-39)60(41-18-11-9-12-19-41)45-34-35-47-52-37-50-46-22-15-16-23-48(46)55(38-51(50)49-24-17-25-53(56(49)52)59(7,8)54(47)36-45)61(42-20-13-10-14-21-42)44-32-28-40(29-33-44)58(4,5)6/h9-38H,1-8H3
InChIKeyQXYFRIVPOFPHCJ-UHFFFAOYSA-N
MW791.10 g/mol
LogP16.99
Rot. Bonds6

About 4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (PubChem CID 118360263) has the molecular formula C59H54N2 and a molecular weight of 791.10 g/mol. Its IUPAC name is 4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.

Molecular Properties

Compound Name4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
PubChem CID118360263
Molecular FormulaC59H54N2
Molecular Weight791.10 g/mol
Exact Mass790.43
IUPAC Name4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cccc4c2c-3cc2c3ccccc3c(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc42)cc1
InChIInChI=1S/C59H54N2/c1-57(2,3)39-26-30-43(31-27-39)60(41-18-11-9-12-19-41)45-34-35-47-52-37-50-46-22-15-16-23-48(46)55(38-51(50)49-24-17-25-53(56(49)52)59(7,8)54(47)36-45)61(42-20-13-10-14-21-42)44-32-28-40(29-33-44)58(4,5)6/h9-38H,1-8H3
InChIKeyQXYFRIVPOFPHCJ-UHFFFAOYSA-N
XLogP16.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.10
LogP ≤ 516.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine with MolForge

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Related Compounds

20,20-dimethyl-4-N,17-N,17-N-triphenyl-4-N-(4-phenylphenyl)hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 118360264
4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 118360250
4-(N-[20,20-dimethyl-17-(N-phenylanilino)-4-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl]anilino)benzonitrile
CID 118360262
4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 118360252
2-N,6-N-bis(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(3-phenylphenyl)anthracene-2,6-diamine;N-[4-[12-[4-(N-phenanthren-9-ylanilino)phenyl]chrysen-6-yl]phenyl]-N-phenylphenanthren-9-amine;2-N,2-N,6-N,6-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,10-bis(3-phenylphenyl)anthracene-2,6-diamine
CID 159736025
N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine;N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthren-9-amine;N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine
CID 162086645
5-N-(9,9-dimethylfluoren-2-yl)-2-N',2-N',5-N-triphenylspiro[benzo[a]fluorene-11,9'-fluorene]-2',5-diamine
CID 168775186
9,9-dimethyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]propan-2-yl]phenyl]fluoren-2-amine
CID 168810581
4-N,17-N-bis(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine;20,20-dimethyl-4-N,17-N-diphenyl-4-N,17-N-bis(9-phenylcarbazol-4-yl)hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 162111955
N-[4-[(E)-2-[4-(N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 89067846
N-(4-tert-butylphenyl)-9,9,10,10-tetramethyl-N-phenylanthracen-2-amine
CID 167340397
5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633429

Frequently Asked Questions

What is the IUPAC name of 4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The IUPAC name of 4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (CID 118360263) is 4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.
What is the SMILES notation for 4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The canonical SMILES for 4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cccc4c2c-3cc2c3ccccc3c(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc42)cc1.
What is the InChIKey of 4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The InChIKey is QXYFRIVPOFPHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54N2/c1-57(2,3)39-26-30-43(31-27-39)60(41-18-11-9-12-19-41)45-34-35-47-52-37-50-46-22-15-16-23-48(46)55(38-51(50)49-24-17-25-53(56(49)52)59(7,8)54(47)36-45)61(42-20-13-10-14-21-42)44-32-28-40(29-33-44)58(4,5)6/h9-38H,1-8H3.
What are the key properties of 4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine has a molecular weight of 791.10 g/mol, XLogP of 16.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is sourced from PubChem (CID 118360263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).