CID 129099533

C63H41N3 — CID 129099533

IUPAC—
SMILESc1ccc(C2=NC(c3c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)ccc4ccccc34)N=C(c3ccccc3)N2)cc1
InChIInChI=1S/C63H41N3/c1-3-20-41(21-4-1)59-64-60(42-22-5-2-6-23-42)66-61(65-59)58-44-24-8-7-19-40(44)35-37-45(58)43-36-38-56-57(39-43)63(52-31-15-11-27-48(52)49-28-12-16-32-53(49)63)55-34-18-17-33-54(55)62(56)50-29-13-9-25-46(50)47-26-10-14-30-51(47)62/h1-39,61H,(H,64,65,66)
InChIKeyLRLGROMAZQPFON-UHFFFAOYSA-N
MW840.04 g/mol
LogP14.04
Rot. Bonds4

About CID 129099533

CID 129099533 (PubChem CID 129099533) has the molecular formula C63H41N3 and a molecular weight of 840.04 g/mol.

Molecular Properties

Compound NameCID 129099533
PubChem CID129099533
Molecular FormulaC63H41N3
Molecular Weight840.04 g/mol
Exact Mass839.33
IUPAC Name—
SMILESc1ccc(C2=NC(c3c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)ccc4ccccc34)N=C(c3ccccc3)N2)cc1
InChIInChI=1S/C63H41N3/c1-3-20-41(21-4-1)59-64-60(42-22-5-2-6-23-42)66-61(65-59)58-44-24-8-7-19-40(44)35-37-45(58)43-36-38-56-57(39-43)63(52-31-15-11-27-48(52)49-28-12-16-32-53(49)63)55-34-18-17-33-54(55)62(56)50-29-13-9-25-46(50)47-26-10-14-30-51(47)62/h1-39,61H,(H,64,65,66)
InChIKeyLRLGROMAZQPFON-UHFFFAOYSA-N
XLogP14.04
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.04
LogP ≤ 514.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 152940475
4-[2-[1-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile
CID 146646769
2-naphthalen-2-yl-6-phenyl-4-(5-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 170412039
CID 166995561
CID 166995561
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170179928
CID 146495903
CID 146495903
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 142504632
2,6-diphenyl-4-[3-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]naphthalen-2-yl]-1,4-dihydro-1,3,5-triazine
CID 129099680
2-naphthalen-2-yl-6-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-1,4-dihydro-1,3,5-triazine
CID 146321910
CID 23590230
CID 23590230
4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 139400710
2',7'-bis[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174873

Frequently Asked Questions

What is the IUPAC name of CID 129099533?
The IUPAC name of CID 129099533 (CID 129099533) is not available.
What is the SMILES notation for CID 129099533?
The canonical SMILES for CID 129099533 is c1ccc(C2=NC(c3c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)ccc4ccccc34)N=C(c3ccccc3)N2)cc1.
What is the InChIKey of CID 129099533?
The InChIKey is LRLGROMAZQPFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N3/c1-3-20-41(21-4-1)59-64-60(42-22-5-2-6-23-42)66-61(65-59)58-44-24-8-7-19-40(44)35-37-45(58)43-36-38-56-57(39-43)63(52-31-15-11-27-48(52)49-28-12-16-32-53(49)63)55-34-18-17-33-54(55)62(56)50-29-13-9-25-46(50)47-26-10-14-30-51(47)62/h1-39,61H,(H,64,65,66).
What are the key properties of CID 129099533?
CID 129099533 has a molecular weight of 840.04 g/mol, XLogP of 14.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129099533 is sourced from PubChem (CID 129099533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).