CID 129022934

C49H31NO — CID 129022934

IUPAC—
SMILESOc1ccc2c(c1-c1ccccc1)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1c(-c3ccccn3)cccc1-2
InChIInChI=1S/C49H31NO/c51-44-29-28-35-34-19-14-20-36(43-27-12-13-30-50-43)46(34)49(47(35)45(44)31-15-2-1-3-16-31)41-25-10-8-23-39(41)48(40-24-9-11-26-42(40)49)37-21-6-4-17-32(37)33-18-5-7-22-38(33)48/h1-30,51H
InChIKeyDYSMCZNOTUZWAH-UHFFFAOYSA-N
MW649.79 g/mol
LogP11.16
Rot. Bonds2

About CID 129022934

CID 129022934 (PubChem CID 129022934) has the molecular formula C49H31NO and a molecular weight of 649.79 g/mol.

Molecular Properties

Compound NameCID 129022934
PubChem CID129022934
Molecular FormulaC49H31NO
Molecular Weight649.79 g/mol
Exact Mass649.24
IUPAC Name—
SMILESOc1ccc2c(c1-c1ccccc1)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1c(-c3ccccn3)cccc1-2
InChIInChI=1S/C49H31NO/c51-44-29-28-35-34-19-14-20-36(43-27-12-13-30-50-43)46(34)49(47(35)45(44)31-15-2-1-3-16-31)41-25-10-8-23-39(41)48(40-24-9-11-26-42(40)49)37-21-6-4-17-32(37)33-18-5-7-22-38(33)48/h1-30,51H
InChIKeyDYSMCZNOTUZWAH-UHFFFAOYSA-N
XLogP11.16
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 137211940
CID 137211940
2-phenyl-4-(4-pyridin-2-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146632572
2,6-dipyridin-2-yl-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]pyridine
CID 166685118
4-phenyl-2-(3-pyridin-2-ylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 167177109
2-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-3-ylphenyl)pyridine
CID 155460562
2-phenyl-4-(3-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 167178263
4-phenyl-2-(3-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 167177836
2-[3-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)phenyl]pyridine
CID 66807387
2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146631999
2-[4-(25-oxanonacyclo[13.13.4.02,7.08,29.08,32.09,14.018,31.019,24.026,30]dotriaconta-1(29),2(7),3,5,9,11,13,15(32),16,18(31),19,21,23,26(30),27-pentadecaen-5-yl)phenyl]pyridine
CID 129309071
2-[3-phenyl-5-[6-(9-pyridin-2-ylfluoren-9-yl)-2-pyridinyl]phenyl]phenol
CID 140806096
2-[2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-3-pyridin-2-ylphenyl]pyridine
CID 58881166

Frequently Asked Questions

What is the IUPAC name of CID 129022934?
The IUPAC name of CID 129022934 (CID 129022934) is not available.
What is the SMILES notation for CID 129022934?
The canonical SMILES for CID 129022934 is Oc1ccc2c(c1-c1ccccc1)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1c(-c3ccccn3)cccc1-2.
What is the InChIKey of CID 129022934?
The InChIKey is DYSMCZNOTUZWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NO/c51-44-29-28-35-34-19-14-20-36(43-27-12-13-30-50-43)46(34)49(47(35)45(44)31-15-2-1-3-16-31)41-25-10-8-23-39(41)48(40-24-9-11-26-42(40)49)37-21-6-4-17-32(37)33-18-5-7-22-38(33)48/h1-30,51H.
What are the key properties of CID 129022934?
CID 129022934 has a molecular weight of 649.79 g/mol, XLogP of 11.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129022934 is sourced from PubChem (CID 129022934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).