25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene

C47H45N3O2 — CID 135427375

IUPAC25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene
SMILESCCOC1(OCC)/C2=C\C3=N/C(=C\C4=N/C(=C\c5[nH]c(c(C)c5CC)/C=C\1c1ccccc12)C(c1ccccc1)=C4c1ccccc1)C(CC)=C3C
InChIInChI=1S/C47H45N3O2/c1-7-33-29(5)39-25-37-35-23-17-18-24-36(35)38(47(37,51-9-3)52-10-4)26-40-30(6)34(8-2)42(49-40)28-44-46(32-21-15-12-16-22-32)45(31-19-13-11-14-20-31)43(50-44)27-41(33)48-39/h11-28,48H,7-10H2,1-6H3/b37-25-,38-26-,39-25-,40-26-,41-27-,42-28-,43-27-,44-28-
InChIKeyUMDVIUZTPVRSQD-WSXKDMBMSA-N
MW683.90 g/mol
LogP11.08
Rot. Bonds8

About 25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene

25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene (PubChem CID 135427375) has the molecular formula C47H45N3O2 and a molecular weight of 683.90 g/mol. Its IUPAC name is 25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene.

Molecular Properties

Compound Name25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene
PubChem CID135427375
Molecular FormulaC47H45N3O2
Molecular Weight683.90 g/mol
Exact Mass683.35
IUPAC Name25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene
SMILESCCOC1(OCC)/C2=C\C3=N/C(=C\C4=N/C(=C\c5[nH]c(c(C)c5CC)/C=C\1c1ccccc12)C(c1ccccc1)=C4c1ccccc1)C(CC)=C3C
InChIInChI=1S/C47H45N3O2/c1-7-33-29(5)39-25-37-35-23-17-18-24-36(35)38(47(37,51-9-3)52-10-4)26-40-30(6)34(8-2)42(49-40)28-44-46(32-21-15-12-16-22-32)45(31-19-13-11-14-20-31)43(50-44)27-41(33)48-39/h11-28,48H,7-10H2,1-6H3/b37-25-,38-26-,39-25-,40-26-,41-27-,42-28-,43-27-,44-28-
InChIKeyUMDVIUZTPVRSQD-WSXKDMBMSA-N
XLogP11.08
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.90
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene with MolForge

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Related Compounds

5,9,10,14-tetraethyl-4,15-dimethyl-25,25-di(propan-2-yloxy)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
CID 10886634
(Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol
CID 146034824
4,15-diethyl-5,14-dimethyl-28-selena-27,29-diazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene
CID 11318351
platinum;(4Z,10Z,15Z,19Z)-2,7,12,17-tetraethyl-3,8,13,18,21-pentamethyl-22,24-dihydro-1H-porphyrin
CID 143829005
methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
CID 135405154
(13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol
CID 177458232
methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
CID 135547564
4,15-diethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol
CID 135537706
(1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one
CID 177445940
3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol
CID 135539177
4,9,10,15-tetraethyl-5,14,20-trimethyl-24-thia-23,25-diazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene-19,21-diol
CID 136777569
1-ethyl-2,3,4,5-tetramethyl-6-phenylbenzene
CID 140985823

Frequently Asked Questions

What is the IUPAC name of 25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene?
The IUPAC name of 25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene (CID 135427375) is 25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene.
What is the SMILES notation for 25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene?
The canonical SMILES for 25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene is CCOC1(OCC)/C2=C\C3=N/C(=C\C4=N/C(=C\c5[nH]c(c(C)c5CC)/C=C\1c1ccccc12)C(c1ccccc1)=C4c1ccccc1)C(CC)=C3C.
What is the InChIKey of 25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene?
The InChIKey is UMDVIUZTPVRSQD-WSXKDMBMSA-N. The full InChI is InChI=1S/C47H45N3O2/c1-7-33-29(5)39-25-37-35-23-17-18-24-36(35)38(47(37,51-9-3)52-10-4)26-40-30(6)34(8-2)42(49-40)28-44-46(32-21-15-12-16-22-32)45(31-19-13-11-14-20-31)43(50-44)27-41(33)48-39/h11-28,48H,7-10H2,1-6H3/b37-25-,38-26-,39-25-,40-26-,41-27-,42-28-,43-27-,44-28-.
What are the key properties of 25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene?
25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene has a molecular weight of 683.90 g/mol, XLogP of 11.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene is sourced from PubChem (CID 135427375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).