[4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+)

C38H30N5O2Ru — CID 56942021

About [4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+)

[4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+) (PubChem CID 56942021) has the molecular formula C38H30N5O2Ru and a molecular weight of 689.76 g/mol. Its IUPAC name is [4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+).

Molecular Properties

• Compound Name: [4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+)
• PubChem CID: 56942021
• Molecular Formula: C38H30N5O2Ru
• Molecular Weight: 689.76 g/mol
• Exact Mass: 690.14
• IUPAC Name: [4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+)
• SMILES: CCC1=C(C)C2=N/C1=C\C1=N/C(=C\c3[n-]c(c(C)c3CC)/C=C3/C=CC(=N3)C(=c3ccc(=C([O-])[O-])cc3)C3=N/C(=C\2)C=C3)C=C1.[Ru+3]
• InChI: InChI=1S/C38H32N5O2.Ru/c1-5-29-21(3)33-17-27-13-15-31(40-27)37(23-7-9-24(10-8-23)38(44)45)32-16-14-28(41-32)18-34-22(4)30(6-2)36(43-34)20-26-12-11-25(39-26)19-35(29)42-33;/h7-20H,5-6H2,1-4H3,(H2-,39,40,41,42,43,44,45);/q-1;+3/p-2/b25-19-,26-20-,27-17-,28-18-,33-17-,34-18-,35-19-,36-20-,37-31-,37-32-
• InChIKey: TZHUGQLGWXBFNL-WDUIADAGSA-L
• XLogP: 3.83
• TPSA: 109.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.76
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+)?

The IUPAC name of [4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+) (CID 56942021) is [4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+).

What is the SMILES notation for [4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+)?

The canonical SMILES for [4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+) is CCC1=C(C)C2=N/C1=C\C1=N/C(=C\c3[n-]c(c(C)c3CC)/C=C3/C=CC(=N3)C(=c3ccc(=C([O-])[O-])cc3)C3=N/C(=C\2)C=C3)C=C1.[Ru+3].

What is the InChIKey of [4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+)?

The InChIKey is TZHUGQLGWXBFNL-WDUIADAGSA-L. The full InChI is InChI=1S/C38H32N5O2.Ru/c1-5-29-21(3)33-17-27-13-15-31(40-27)37(23-7-9-24(10-8-23)38(44)45)32-16-14-28(41-32)18-34-22(4)30(6-2)36(43-34)20-26-12-11-25(39-26)19-35(29)42-33;/h7-20H,5-6H2,1-4H3,(H2-,39,40,41,42,43,44,45);/q-1;+3/p-2/b25-19-,26-20-,27-17-,28-18-,33-17-,34-18-,35-19-,36-20-,37-31-,37-32-;.

What are the key properties of [4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+)?

[4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+) has a molecular weight of 689.76 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(10,19-diethyl-9,20-dimethyl-26,27,28,30-tetraza-29-azanidahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),4,6,8,10,12,14,16(28),17,19,21(27),22,24-tetradecaen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methanediolate;ruthenium(3+) is sourced from PubChem (CID 56942021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).