CID 166995561

C63H39N3 — CID 166995561

IUPAC—
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)c4ccccc34)n2)cc1
InChIInChI=1S/C63H39N3/c1-3-19-40(20-4-1)59-64-60(41-21-5-2-6-22-41)66-61(65-59)50-37-36-43(44-23-7-8-24-45(44)50)42-35-38-57-58(39-42)63(53-31-15-11-27-48(53)49-28-12-16-32-54(49)63)56-34-18-17-33-55(56)62(57)51-29-13-9-25-46(51)47-26-10-14-30-52(47)62/h1-39H
InChIKeyDIJAWJQVICCRHT-UHFFFAOYSA-N
MW838.03 g/mol
LogP14.73
Rot. Bonds4

About CID 166995561

CID 166995561 (PubChem CID 166995561) has the molecular formula C63H39N3 and a molecular weight of 838.03 g/mol.

Molecular Properties

Compound NameCID 166995561
PubChem CID166995561
Molecular FormulaC63H39N3
Molecular Weight838.03 g/mol
Exact Mass837.31
IUPAC Name—
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)c4ccccc34)n2)cc1
InChIInChI=1S/C63H39N3/c1-3-19-40(20-4-1)59-64-60(41-21-5-2-6-22-41)66-61(65-59)50-37-36-43(44-23-7-8-24-45(44)50)42-35-38-57-58(39-42)63(53-31-15-11-27-48(53)49-28-12-16-32-54(49)63)56-34-18-17-33-55(56)62(57)51-29-13-9-25-46(51)47-26-10-14-30-52(47)62/h1-39H
InChIKeyDIJAWJQVICCRHT-UHFFFAOYSA-N
XLogP14.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.03
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 166995594
CID 166995594
CID 146495903
CID 146495903
CID 139521138
CID 139521138
2-naphthalen-1-yl-4-phenyl-6-[2-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 146648554
2-(5-naphthalen-1-ylnaphthalen-1-yl)-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 176587539
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146326926
CID 139521142
CID 139521142
CID 158278496
CID 158278496
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)naphthalen-1-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[4-[5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 160518979
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-yl-1,3,5-triazine
CID 146778446

Frequently Asked Questions

What is the IUPAC name of CID 166995561?
The IUPAC name of CID 166995561 (CID 166995561) is not available.
What is the SMILES notation for CID 166995561?
The canonical SMILES for CID 166995561 is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)c4ccccc34)n2)cc1.
What is the InChIKey of CID 166995561?
The InChIKey is DIJAWJQVICCRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N3/c1-3-19-40(20-4-1)59-64-60(41-21-5-2-6-22-41)66-61(65-59)50-37-36-43(44-23-7-8-24-45(44)50)42-35-38-57-58(39-42)63(53-31-15-11-27-48(53)49-28-12-16-32-54(49)63)56-34-18-17-33-55(56)62(57)51-29-13-9-25-46(51)47-26-10-14-30-52(47)62/h1-39H.
What are the key properties of CID 166995561?
CID 166995561 has a molecular weight of 838.03 g/mol, XLogP of 14.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166995561 is sourced from PubChem (CID 166995561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).