CID 139521138

C71H45N3 — CID 139521138

IUPAC—
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6C76c7ccccc7-c7ccccc76)cc5)n4)cc3)cc2)cc1
InChIInChI=1S/C71H45N3/c1-3-17-46(18-4-1)47-31-33-48(34-32-47)49-35-39-52(40-36-49)68-72-67(51-19-5-2-6-20-51)73-69(74-68)53-41-37-50(38-42-53)54-43-44-65-66(45-54)71(61-27-13-9-23-57(61)58-24-10-14-28-62(58)71)64-30-16-15-29-63(64)70(65)59-25-11-7-21-55(59)56-22-8-12-26-60(56)70/h1-45H
InChIKeyRCLLCWDXFIMXEV-UHFFFAOYSA-N
MW940.16 g/mol
LogP16.91
Rot. Bonds6

About CID 139521138

CID 139521138 (PubChem CID 139521138) has the molecular formula C71H45N3 and a molecular weight of 940.16 g/mol.

Molecular Properties

Compound NameCID 139521138
PubChem CID139521138
Molecular FormulaC71H45N3
Molecular Weight940.16 g/mol
Exact Mass939.36
IUPAC Name—
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6C76c7ccccc7-c7ccccc76)cc5)n4)cc3)cc2)cc1
InChIInChI=1S/C71H45N3/c1-3-17-46(18-4-1)47-31-33-48(34-32-47)49-35-39-52(40-36-49)68-72-67(51-19-5-2-6-20-51)73-69(74-68)53-41-37-50(38-42-53)54-43-44-65-66(45-54)71(61-27-13-9-23-57(61)58-24-10-14-28-62(58)71)64-30-16-15-29-63(64)70(65)59-25-11-7-21-55(59)56-22-8-12-26-60(56)70/h1-45H
InChIKeyRCLLCWDXFIMXEV-UHFFFAOYSA-N
XLogP16.91
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.16
LogP ≤ 516.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 158278496
CID 158278496
CID 139521142
CID 139521142
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]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146495829
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146494836
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142504402
2-[4-(3-phenylphenyl)phenyl]-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]-6-[4-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230136
2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-4-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-6-[4-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230238
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 161036393
2-[3-(3-phenylphenyl)phenyl]-4-[4-[3-(3-phenylphenyl)phenyl]phenyl]-6-[3-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230309
2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-6-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230102

Frequently Asked Questions

What is the IUPAC name of CID 139521138?
The IUPAC name of CID 139521138 (CID 139521138) is not available.
What is the SMILES notation for CID 139521138?
The canonical SMILES for CID 139521138 is c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6C76c7ccccc7-c7ccccc76)cc5)n4)cc3)cc2)cc1.
What is the InChIKey of CID 139521138?
The InChIKey is RCLLCWDXFIMXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H45N3/c1-3-17-46(18-4-1)47-31-33-48(34-32-47)49-35-39-52(40-36-49)68-72-67(51-19-5-2-6-20-51)73-69(74-68)53-41-37-50(38-42-53)54-43-44-65-66(45-54)71(61-27-13-9-23-57(61)58-24-10-14-28-62(58)71)64-30-16-15-29-63(64)70(65)59-25-11-7-21-55(59)56-22-8-12-26-60(56)70/h1-45H.
What are the key properties of CID 139521138?
CID 139521138 has a molecular weight of 940.16 g/mol, XLogP of 16.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139521138 is sourced from PubChem (CID 139521138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).