5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine

C59H54N2 — CID 121431201

IUPAC5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c4c(ccc3c2)-c2c(c3ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc3c3ccccc23)C4(C)C)cc1
InChIInChI=1S/C59H54N2/c1-57(2,3)40-24-28-44(29-25-40)60(42-17-11-9-12-18-42)46-32-35-48-39(37-46)23-34-52-54-50-22-16-15-21-49(50)53-38-47(33-36-51(53)56(54)59(7,8)55(48)52)61(43-19-13-10-14-20-43)45-30-26-41(27-31-45)58(4,5)6/h9-38H,1-8H3
InChIKeyFXCNPNCUPJZGTL-UHFFFAOYSA-N
MW791.10 g/mol
LogP16.99
Rot. Bonds6

About 5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine

5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine (PubChem CID 121431201) has the molecular formula C59H54N2 and a molecular weight of 791.10 g/mol. Its IUPAC name is 5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine.

Molecular Properties

Compound Name5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
PubChem CID121431201
Molecular FormulaC59H54N2
Molecular Weight791.10 g/mol
Exact Mass790.43
IUPAC Name5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c4c(ccc3c2)-c2c(c3ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc3c3ccccc23)C4(C)C)cc1
InChIInChI=1S/C59H54N2/c1-57(2,3)40-24-28-44(29-25-40)60(42-17-11-9-12-18-42)46-32-35-48-39(37-46)23-34-52-54-50-22-16-15-21-49(50)53-38-47(33-36-51(53)56(54)59(7,8)55(48)52)61(43-19-13-10-14-20-43)45-30-26-41(27-31-45)58(4,5)6/h9-38H,1-8H3
InChIKeyFXCNPNCUPJZGTL-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 5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine with MolForge

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Related Compounds

5-N,5-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431204
25,25-dimethyl-20-N-(3-methylphenyl)-5-N,5-N,20-N-triphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121432675
25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
CID 121431553
N-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)-N-phenyldibenzofuran-2-amine
CID 121431585
N-(9,9-dimethylfluoren-2-yl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
CID 121431565
5-N,20-N-bis(2,4-diphenylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431217
N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
CID 121431582
5-N',20-N'-bis(4-methylphenyl)-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine
CID 137494022
N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine
CID 130290704
25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431338
5-N,20-N-di(dibenzofuran-4-yl)-25,25-dimethyl-5-N,20-N-bis(4-phenylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431249
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-17-amine
CID 130289772

Frequently Asked Questions

What is the IUPAC name of 5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine?
The IUPAC name of 5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine (CID 121431201) is 5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine.
What is the SMILES notation for 5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine?
The canonical SMILES for 5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c4c(ccc3c2)-c2c(c3ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc3c3ccccc23)C4(C)C)cc1.
What is the InChIKey of 5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine?
The InChIKey is FXCNPNCUPJZGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54N2/c1-57(2,3)40-24-28-44(29-25-40)60(42-17-11-9-12-18-42)46-32-35-48-39(37-46)23-34-52-54-50-22-16-15-21-49(50)53-38-47(33-36-51(53)56(54)59(7,8)55(48)52)61(43-19-13-10-14-20-43)45-30-26-41(27-31-45)58(4,5)6/h9-38H,1-8H3.
What are the key properties of 5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine?
5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-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 5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine is sourced from PubChem (CID 121431201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).