carbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+)

C75H25O2Ru+ — CID 23232345

IUPACcarbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+)
SMILESCC12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c(c1c1c3c3c5c5c%19c6c9c6c9c%10c%13c%10c%13c%14c%17c%14c%17c%18c1c1c3c5c3c(c1%17)c(c%14%13)c(c9%10)c3c%196)C%16(C)C1C2C(C(C1C%15%12C)C8%11C)C47C.[C-]#Cc1ccccc1.[C-]#[O+].[C-]#[O+].[Ru+2]
InChIInChI=1S/C65H20.C8H5.2CO.Ru/c1-61-46-36-26-16-11-6-7-9-10-8(6)13-20-18(11)28(26)38-40-30(20)32-22(13)24-15(10)25-23-14(9)21-19-12(7)17(16)27-29(19)39-41-31(21)33(23)43-45-35(25)34(24)44-42(32)52-50(40)62(2,48(38)46)57-56(61)58-60-59(57)64(52,4)54(44)55(45)65(60,5)53(43)51(41)63(58,3)49(39)47(61)37(27)36;1-2-8-6-4-3-5-7-8;2*1-2;/h56-60H,1-5H3;3-7H;;;/q;-1;;;+2
InChIKeyTVGHLSKFLDPBDP-UHFFFAOYSA-N
MW1059.09 g/mol
LogP17.42
Rot. Bonds

About carbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+)

carbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+) (PubChem CID 23232345) has the molecular formula C75H25O2Ru+ and a molecular weight of 1059.09 g/mol. Its IUPAC name is carbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+).

Molecular Properties

Compound Namecarbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+)
PubChem CID23232345
Molecular FormulaC75H25O2Ru+
Molecular Weight1059.09 g/mol
Exact Mass1059.09
IUPAC Namecarbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+)
SMILESCC12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c(c1c1c3c3c5c5c%19c6c9c6c9c%10c%13c%10c%13c%14c%17c%14c%17c%18c1c1c3c5c3c(c1%17)c(c%14%13)c(c9%10)c3c%196)C%16(C)C1C2C(C(C1C%15%12C)C8%11C)C47C.[C-]#Cc1ccccc1.[C-]#[O+].[C-]#[O+].[Ru+2]
InChIInChI=1S/C65H20.C8H5.2CO.Ru/c1-61-46-36-26-16-11-6-7-9-10-8(6)13-20-18(11)28(26)38-40-30(20)32-22(13)24-15(10)25-23-14(9)21-19-12(7)17(16)27-29(19)39-41-31(21)33(23)43-45-35(25)34(24)44-42(32)52-50(40)62(2,48(38)46)57-56(61)58-60-59(57)64(52,4)54(44)55(45)65(60,5)53(43)51(41)63(58,3)49(39)47(61)37(27)36;1-2-8-6-4-3-5-7-8;2*1-2;/h56-60H,1-5H3;3-7H;;;/q;-1;;;+2
InChIKeyTVGHLSKFLDPBDP-UHFFFAOYSA-N
XLogP17.42
TPSA39.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.09
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+)?
The IUPAC name of carbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+) (CID 23232345) is carbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+).
What is the SMILES notation for carbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+)?
The canonical SMILES for carbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+) is CC12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c(c1c1c3c3c5c5c%19c6c9c6c9c%10c%13c%10c%13c%14c%17c%14c%17c%18c1c1c3c5c3c(c1%17)c(c%14%13)c(c9%10)c3c%196)C%16(C)C1C2C(C(C1C%15%12C)C8%11C)C47C.[C-]#Cc1ccccc1.[C-]#[O+].[C-]#[O+].[Ru+2].
What is the InChIKey of carbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+)?
The InChIKey is TVGHLSKFLDPBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H20.C8H5.2CO.Ru/c1-61-46-36-26-16-11-6-7-9-10-8(6)13-20-18(11)28(26)38-40-30(20)32-22(13)24-15(10)25-23-14(9)21-19-12(7)17(16)27-29(19)39-41-31(21)33(23)43-45-35(25)34(24)44-42(32)52-50(40)62(2,48(38)46)57-56(61)58-60-59(57)64(52,4)54(44)55(45)65(60,5)53(43)51(41)63(58,3)49(39)47(61)37(27)36;1-2-8-6-4-3-5-7-8;2*1-2;/h56-60H,1-5H3;3-7H;;;/q;-1;;;+2.
What are the key properties of carbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+)?
carbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+) has a molecular weight of 1059.09 g/mol, XLogP of 17.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;ethynylbenzene;6,9,12,15,18-pentamethyl-2,3,4,5-tetrahydro-1H-(C60-Ih)[5,6]fullerene;ruthenium(2+) is sourced from PubChem (CID 23232345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).