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

C41H49N3O2 — CID 10886634

IUPAC5,9,10,14-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
SMILESCCC1=C(C)C2=N/C1=C\c1[nH]c(c(CC)c1CC)/C=C1\N=C(/C=C3/c4ccccc4/C(=C/2)C3(OC(C)C)OC(C)C)C(C)=C1CC
InChIInChI=1S/C41H49N3O2/c1-11-27-25(9)35-19-33-31-17-15-16-18-32(31)34(41(33,45-23(5)6)46-24(7)8)20-36-26(10)28(12-2)38(43-36)22-40-30(14-4)29(13-3)39(44-40)21-37(27)42-35/h15-24,44H,11-14H2,1-10H3/b33-19-,34-20-,35-19-,36-20-,37-21-,38-22-,39-21-,40-22-
InChIKeyODTUMQSQXUPFGF-UFRVCQEYSA-N
MW615.86 g/mol
LogP10.22
Rot. Bonds8

About 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

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 (PubChem CID 10886634) has the molecular formula C41H49N3O2 and a molecular weight of 615.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,9,10,14-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
PubChem CID10886634
Molecular FormulaC41H49N3O2
Molecular Weight615.86 g/mol
Exact Mass615.38
IUPAC Name5,9,10,14-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
SMILESCCC1=C(C)C2=N/C1=C\c1[nH]c(c(CC)c1CC)/C=C1\N=C(/C=C3/c4ccccc4/C(=C/2)C3(OC(C)C)OC(C)C)C(C)=C1CC
InChIInChI=1S/C41H49N3O2/c1-11-27-25(9)35-19-33-31-17-15-16-18-32(31)34(41(33,45-23(5)6)46-24(7)8)20-36-26(10)28(12-2)38(43-36)22-40-30(14-4)29(13-3)39(44-40)21-37(27)42-35/h15-24,44H,11-14H2,1-10H3/b33-19-,34-20-,35-19-,36-20-,37-21-,38-22-,39-21-,40-22-
InChIKeyODTUMQSQXUPFGF-UFRVCQEYSA-N
XLogP10.22
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol
CID 135539177
platinum;(4Z,10Z,15Z,19Z)-2,7,12,17-tetraethyl-3,8,13,18,21-pentamethyl-22,24-dihydro-1H-porphyrin
CID 143829005
[4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol
CID 137283963
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
(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
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
11,16-diethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,16,18(24),19,21-dodecaene
CID 163125285
methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
CID 135405154
(Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol
CID 146034824
2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one
CID 136786573

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=C(C)C2=N/C1=C\c1[nH]c(c(CC)c1CC)/C=C1\N=C(/C=C3/c4ccccc4/C(=C/2)C3(OC(C)C)OC(C)C)C(C)=C1CC.
What is the InChIKey of 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?
The InChIKey is ODTUMQSQXUPFGF-UFRVCQEYSA-N. The full InChI is InChI=1S/C41H49N3O2/c1-11-27-25(9)35-19-33-31-17-15-16-18-32(31)34(41(33,45-23(5)6)46-24(7)8)20-36-26(10)28(12-2)38(43-36)22-40-30(14-4)29(13-3)39(44-40)21-37(27)42-35/h15-24,44H,11-14H2,1-10H3/b33-19-,34-20-,35-19-,36-20-,37-21-,38-22-,39-21-,40-22-.
What are the key properties of 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?
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 has a molecular weight of 615.86 g/mol, XLogP of 10.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10886634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).