1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium

C46H37ORh- — CID 176553055

IUPAC1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium
SMILESCc1ccc(C#Cc2cc([C-](C)O)cc(C#Cc3ccc(C)cc3)c2-c2cc3ccc4cc(C(C)(C)C)cc5ccc(c2)c3c45)cc1.[Rh]
InChIInChI=1S/C46H37O.Rh/c1-29-7-11-32(12-8-29)15-17-34-23-40(31(3)47)24-35(18-16-33-13-9-30(2)10-14-33)43(34)41-25-36-19-21-38-27-42(46(4,5)6)28-39-22-20-37(26-41)44(36)45(38)39;/h7-14,19-28,47H,1-6H3;/q-1;
InChIKeyRABVHBRIFKKVKC-UHFFFAOYSA-N
MW708.71 g/mol
LogP11.23
Rot. Bonds2

About 1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium

1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium (PubChem CID 176553055) has the molecular formula C46H37ORh- and a molecular weight of 708.71 g/mol. Its IUPAC name is 1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium.

Molecular Properties

Compound Name1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium
PubChem CID176553055
Molecular FormulaC46H37ORh-
Molecular Weight708.71 g/mol
Exact Mass708.19
IUPAC Name1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium
SMILESCc1ccc(C#Cc2cc([C-](C)O)cc(C#Cc3ccc(C)cc3)c2-c2cc3ccc4cc(C(C)(C)C)cc5ccc(c2)c3c45)cc1.[Rh]
InChIInChI=1S/C46H37O.Rh/c1-29-7-11-32(12-8-29)15-17-34-23-40(31(3)47)24-35(18-16-33-13-9-30(2)10-14-33)43(34)41-25-36-19-21-38-27-42(46(4,5)6)28-39-22-20-37(26-41)44(36)45(38)39;/h7-14,19-28,47H,1-6H3;/q-1;
InChIKeyRABVHBRIFKKVKC-UHFFFAOYSA-N
XLogP11.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.71
LogP ≤ 511.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium?
The IUPAC name of 1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium (CID 176553055) is 1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium.
What is the SMILES notation for 1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium?
The canonical SMILES for 1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium is Cc1ccc(C#Cc2cc([C-](C)O)cc(C#Cc3ccc(C)cc3)c2-c2cc3ccc4cc(C(C)(C)C)cc5ccc(c2)c3c45)cc1.[Rh].
What is the InChIKey of 1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium?
The InChIKey is RABVHBRIFKKVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37O.Rh/c1-29-7-11-32(12-8-29)15-17-34-23-40(31(3)47)24-35(18-16-33-13-9-30(2)10-14-33)43(34)41-25-36-19-21-38-27-42(46(4,5)6)28-39-22-20-37(26-41)44(36)45(38)39;/h7-14,19-28,47H,1-6H3;/q-1;.
What are the key properties of 1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium?
1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium has a molecular weight of 708.71 g/mol, XLogP of 11.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-tert-butylpyren-2-yl)-3,5-bis[2-(4-methylphenyl)ethynyl]phenyl]ethanol;rhodium is sourced from PubChem (CID 176553055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).