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

C56H52N4 — CID 59181739

IUPAC6-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
SMILESCn1c2cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)ccc2c2c3ccccc3c3c4ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc4n(C)c3c21
InChIInChI=1S/C56H52N4/c1-55(2,3)37-23-27-41(28-24-37)59(39-17-11-9-12-18-39)43-31-33-47-49(35-43)57(7)53-51(47)45-21-15-16-22-46(45)52-48-34-32-44(36-50(48)58(8)54(52)53)60(40-19-13-10-14-20-40)42-29-25-38(26-30-42)56(4,5)6/h9-36H,1-8H3
InChIKeyMGDZVXNGPYKBGU-UHFFFAOYSA-N
MW781.06 g/mol
LogP15.66
Rot. Bonds6

About 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

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 (PubChem CID 59181739) has the molecular formula C56H52N4 and a molecular weight of 781.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID59181739
Molecular FormulaC56H52N4
Molecular Weight781.06 g/mol
Exact Mass780.42
IUPAC Name6-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
SMILESCn1c2cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)ccc2c2c3ccccc3c3c4ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc4n(C)c3c21
InChIInChI=1S/C56H52N4/c1-55(2,3)37-23-27-41(28-24-37)59(39-17-11-9-12-18-39)43-31-33-47-49(35-43)57(7)53-51(47)45-21-15-16-22-46(45)52-48-34-32-44(36-50(48)58(8)54(52)53)60(40-19-13-10-14-20-40)42-29-25-38(26-30-42)56(4,5)6/h9-36H,1-8H3
InChIKeyMGDZVXNGPYKBGU-UHFFFAOYSA-N
XLogP15.66
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.06
LogP ≤ 515.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

21-methyl-N-naphthalen-2-yl-N-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 126631430
6-N,6-N,21-N,21-N-tetrakis(3,5-dimethylphenyl)-3,24-dimethyl-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 59182405
9-methyl-2-N,2-N,7-N,7-N-tetraphenylcarbazole-2,7-diamine
CID 121465213
6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-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 70923164
N-(4-tert-butylphenyl)-N,9-diphenylcarbazol-2-amine
CID 167340371
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
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-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[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-5,18-diamine
CID 89010517
3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine
CID 118581671
6-N,6-N,21-N,21-N-tetraphenyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene-6,21-diamine
CID 154591207

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)ccc2c2c3ccccc3c3c4ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc4n(C)c3c21.
What is the InChIKey of 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?
The InChIKey is MGDZVXNGPYKBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N4/c1-55(2,3)37-23-27-41(28-24-37)59(39-17-11-9-12-18-39)43-31-33-47-49(35-43)57(7)53-51(47)45-21-15-16-22-46(45)52-48-34-32-44(36-50(48)58(8)54(52)53)60(40-19-13-10-14-20-40)42-29-25-38(26-30-42)56(4,5)6/h9-36H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 781.06 g/mol, XLogP of 15.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59181739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).