4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine

C36H46N10 — CID 177477005

IUPAC4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine
SMILESCN(C)C1=C(N(C)C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(N(C)C)c5N(C)C)-c1ccccc1-4)c(N(C)C)c3N(C)C
InChIInChI=1S/C36H46N10/c1-41(2)31-25-17-23-21-15-13-14-16-22(21)24(37-23)18-26-32(42(3)4)34(44(7)8)28(39-26)20-30-36(46(11)12)35(45(9)10)29(40-30)19-27(38-25)33(31)43(5)6/h13-20,38-39H,1-12H3/b23-17-,24-18-,25-17-,26-18-,27-19-,28-20-,29-19-,30-20-
InChIKeyPPOQVMZGWQBSEN-CGQXNKQUSA-N
MW618.83 g/mol
LogP5.86
Rot. Bonds6

About 4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine

4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine (PubChem CID 177477005) has the molecular formula C36H46N10 and a molecular weight of 618.83 g/mol. Its IUPAC name is 4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine.

Molecular Properties

Compound Name4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine
PubChem CID177477005
Molecular FormulaC36H46N10
Molecular Weight618.83 g/mol
Exact Mass618.39
IUPAC Name4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine
SMILESCN(C)C1=C(N(C)C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(N(C)C)c5N(C)C)-c1ccccc1-4)c(N(C)C)c3N(C)C
InChIInChI=1S/C36H46N10/c1-41(2)31-25-17-23-21-15-13-14-16-22(21)24(37-23)18-26-32(42(3)4)34(44(7)8)28(39-26)20-30-36(46(11)12)35(45(9)10)29(40-30)19-27(38-25)33(31)43(5)6/h13-20,38-39H,1-12H3/b23-17-,24-18-,25-17-,26-18-,27-19-,28-20-,29-19-,30-20-
InChIKeyPPOQVMZGWQBSEN-CGQXNKQUSA-N
XLogP5.86
TPSA76.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine with MolForge

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Related Compounds

37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
CID 135437216
5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 136823596
14-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 136823593
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene
CID 102210129
2-(trifluoromethyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 137270161
2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 137252225
25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21,23-tridecaene
CID 58823276
2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine?
The IUPAC name of 4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine (CID 177477005) is 4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine.
What is the SMILES notation for 4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine?
The canonical SMILES for 4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine is CN(C)C1=C(N(C)C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(N(C)C)c5N(C)C)-c1ccccc1-4)c(N(C)C)c3N(C)C.
What is the InChIKey of 4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine?
The InChIKey is PPOQVMZGWQBSEN-CGQXNKQUSA-N. The full InChI is InChI=1S/C36H46N10/c1-41(2)31-25-17-23-21-15-13-14-16-22(21)24(37-23)18-26-32(42(3)4)34(44(7)8)28(39-26)20-30-36(46(11)12)35(45(9)10)29(40-30)19-27(38-25)33(31)43(5)6/h13-20,38-39H,1-12H3/b23-17-,24-18-,25-17-,26-18-,27-19-,28-20-,29-19-,30-20-.
What are the key properties of 4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine?
4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine has a molecular weight of 618.83 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine is sourced from PubChem (CID 177477005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).