3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]

C44H30N2O — CID 177099236

IUPAC3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
SMILES[2H]C([2H])([2H])c1cc(-n2c3cc(OC)ccc3c3cc4c(cc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)ncc1-c1ccccc1
InChIInChI=1S/C44H30N2O/c1-27-22-43(45-26-36(27)28-12-4-3-5-13-28)46-41-23-29(47-2)20-21-33(41)35-24-34-32-16-8-11-19-39(32)44(40(34)25-42(35)46)37-17-9-6-14-30(37)31-15-7-10-18-38(31)44/h3-26H,1-2H3/i1D3
InChIKeyHYBASOPKDQVJNG-FIBGUPNXSA-N
MW605.76 g/mol
LogP10.51
Rot. Bonds4

About 3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]

3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole] (PubChem CID 177099236) has the molecular formula C44H30N2O and a molecular weight of 605.76 g/mol. Its IUPAC name is 3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole].

Molecular Properties

Compound Name3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
PubChem CID177099236
Molecular FormulaC44H30N2O
Molecular Weight605.76 g/mol
Exact Mass605.25
IUPAC Name3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
SMILES[2H]C([2H])([2H])c1cc(-n2c3cc(OC)ccc3c3cc4c(cc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)ncc1-c1ccccc1
InChIInChI=1S/C44H30N2O/c1-27-22-43(45-26-36(27)28-12-4-3-5-13-28)46-41-23-29(47-2)20-21-33(41)35-24-34-32-16-8-11-19-39(32)44(40(34)25-42(35)46)37-17-9-6-14-30(37)31-15-7-10-18-38(31)44/h3-26H,1-2H3/i1D3
InChIKeyHYBASOPKDQVJNG-FIBGUPNXSA-N
XLogP10.51
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?
The IUPAC name of 3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole] (CID 177099236) is 3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole].
What is the SMILES notation for 3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?
The canonical SMILES for 3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole] is [2H]C([2H])([2H])c1cc(-n2c3cc(OC)ccc3c3cc4c(cc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)ncc1-c1ccccc1.
What is the InChIKey of 3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?
The InChIKey is HYBASOPKDQVJNG-FIBGUPNXSA-N. The full InChI is InChI=1S/C44H30N2O/c1-27-22-43(45-26-36(27)28-12-4-3-5-13-28)46-41-23-29(47-2)20-21-33(41)35-24-34-32-16-8-11-19-39(32)44(40(34)25-42(35)46)37-17-9-6-14-30(37)31-15-7-10-18-38(31)44/h3-26H,1-2H3/i1D3.
What are the key properties of 3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?
3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole] has a molecular weight of 605.76 g/mol, XLogP of 10.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole] is sourced from PubChem (CID 177099236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).