5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine

C56H52N4 — CID 59182753

IUPAC5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
SMILESCN1c2cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)ccc2-c2cc3c(c4cccc1c24)c1ccc(N(c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1n3C
InChIInChI=1S/C56H52N4/c1-55(2,3)37-22-26-41(27-23-37)59(39-16-11-9-12-17-39)43-30-32-45-48-36-52-53(47-20-15-21-49(54(47)48)57(7)50(45)34-43)46-33-31-44(35-51(46)58(52)8)60(40-18-13-10-14-19-40)42-28-24-38(25-29-42)56(4,5)6/h9-36H,1-8H3
InChIKeyWWUUOGKTJCULIY-UHFFFAOYSA-N
MW781.06 g/mol
LogP15.77
Rot. Bonds6

About 5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine

5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine (PubChem CID 59182753) has the molecular formula C56H52N4 and a molecular weight of 781.06 g/mol. Its IUPAC name is 5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine.

Molecular Properties

Compound Name5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
PubChem CID59182753
Molecular FormulaC56H52N4
Molecular Weight781.06 g/mol
Exact Mass780.42
IUPAC Name5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
SMILESCN1c2cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)ccc2-c2cc3c(c4cccc1c24)c1ccc(N(c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1n3C
InChIInChI=1S/C56H52N4/c1-55(2,3)37-22-26-41(27-23-37)59(39-16-11-9-12-17-39)43-30-32-45-48-36-52-53(47-20-15-21-49(54(47)48)57(7)50(45)34-43)46-33-31-44(35-51(46)58(52)8)60(40-18-13-10-14-19-40)42-28-24-38(25-29-42)56(4,5)6/h9-36H,1-8H3
InChIKeyWWUUOGKTJCULIY-UHFFFAOYSA-N
XLogP15.77
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.06
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine with MolForge

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Related Compounds

4-[8,21-dimethyl-18-[4-(N-phenylanilino)phenyl]-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]-N,N-diphenylaniline
CID 59182338
6-N,21-N-bis(4-tert-butylphenyl)-3,24-dimethyl-6-N,21-N-diphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
CID 59181739
5-N,5-N,16-N,16-N-tetrakis(4-tert-butylphenyl)-8,13-dimethyl-8,13-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 59181942
9-methyl-2-N,2-N,7-N,7-N-tetraphenylcarbazole-2,7-diamine
CID 121465213
8,21-dimethyl-5,18-bis(2-phenylnaphthalen-1-yl)-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene
CID 59181645
N-(4-tert-butylphenyl)-N,9-diphenylcarbazol-2-amine
CID 167340371
4-tert-butyl-N,N-diphenylaniline
CID 11312667
8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 138745109
2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine
CID 144657375
5-tert-butyl-3-N-[3-[3-tert-butyl-N-triphenylen-2-yl-5-(N-triphenylen-2-ylanilino)anilino]phenyl]-1-N-phenyl-1-N,3-N-di(triphenylen-2-yl)benzene-1,3-diamine
CID 168843333
1-N,3-N-bis(6-tert-butyl-9-naphthalen-1-ylcarbazol-3-yl)-3-N-naphthalen-1-yl-1-N-phenylbenzene-1,3-diamine
CID 88673327
4-(7-methylbenzo[g]carbazol-9-yl)-N,N-diphenylaniline
CID 126631165

Frequently Asked Questions

What is the IUPAC name of 5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?
The IUPAC name of 5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine (CID 59182753) is 5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine.
What is the SMILES notation for 5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?
The canonical SMILES for 5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine is CN1c2cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)ccc2-c2cc3c(c4cccc1c24)c1ccc(N(c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1n3C.
What is the InChIKey of 5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?
The InChIKey is WWUUOGKTJCULIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N4/c1-55(2,3)37-22-26-41(27-23-37)59(39-16-11-9-12-17-39)43-30-32-45-48-36-52-53(47-20-15-21-49(54(47)48)57(7)50(45)34-43)46-33-31-44(35-51(46)58(52)8)60(40-18-13-10-14-19-40)42-28-24-38(25-29-42)56(4,5)6/h9-36H,1-8H3.
What are the key properties of 5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?
5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine has a molecular weight of 781.06 g/mol, XLogP of 15.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,18-N-bis(4-tert-butylphenyl)-8,21-dimethyl-5-N,18-N-diphenyl-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine is sourced from PubChem (CID 59182753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).