CID 135247268

C65H47N3 — CID 135247268

IUPAC—
SMILESC/C=C\C(=C/CCC)c1nc(-c2ccccc2)nc(-c2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)ccc3ccccc23)n1
InChIInChI=1S/C65H47N3/c1-3-5-22-43(21-4-2)61-66-62(44-24-7-6-8-25-44)68-63(67-61)60-46-26-10-9-23-42(46)37-39-47(60)45-38-40-58-59(41-45)65(54-33-17-13-29-50(54)51-30-14-18-34-55(51)65)57-36-20-19-35-56(57)64(58)52-31-15-11-27-48(52)49-28-12-16-32-53(49)64/h4,6-41H,3,5H2,1-2H3/b21-4-,43-22+
InChIKeyMKPSEFUKAXPUER-BRPKHDPYSA-N
MW870.11 g/mol
LogP15.82
Rot. Bonds7

About CID 135247268

CID 135247268 (PubChem CID 135247268) has the molecular formula C65H47N3 and a molecular weight of 870.11 g/mol.

Molecular Properties

Compound NameCID 135247268
PubChem CID135247268
Molecular FormulaC65H47N3
Molecular Weight870.11 g/mol
Exact Mass869.38
IUPAC Name—
SMILESC/C=C\C(=C/CCC)c1nc(-c2ccccc2)nc(-c2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)ccc3ccccc23)n1
InChIInChI=1S/C65H47N3/c1-3-5-22-43(21-4-2)61-66-62(44-24-7-6-8-25-44)68-63(67-61)60-46-26-10-9-23-42(46)37-39-47(60)45-38-40-58-59(41-45)65(54-33-17-13-29-50(54)51-30-14-18-34-55(51)65)57-36-20-19-35-56(57)64(58)52-31-15-11-27-48(52)49-28-12-16-32-53(49)64/h4,6-41H,3,5H2,1-2H3/b21-4-,43-22+
InChIKeyMKPSEFUKAXPUER-BRPKHDPYSA-N
XLogP15.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.11
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 144979795
2,4-diphenyl-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 130379641
CID 166995561
CID 166995561
CID 146495903
CID 146495903
2-phenyl-4-pyridin-2-yl-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 166737937
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-3-ylpyrimidine
CID 155186130
CID 139521138
CID 139521138
4,6-diphenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylnaphthalen-1-yl)pyrimidine
CID 130379318
2-[2-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[2-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-phenanthren-9-yl-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 158822940
2,4-bis(3-phenylphenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 134574249
2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 157161440
2-naphthalen-1-yl-4-phenyl-6-[2-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 146648554

Frequently Asked Questions

What is the IUPAC name of CID 135247268?
The IUPAC name of CID 135247268 (CID 135247268) is not available.
What is the SMILES notation for CID 135247268?
The canonical SMILES for CID 135247268 is C/C=C\C(=C/CCC)c1nc(-c2ccccc2)nc(-c2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)ccc3ccccc23)n1.
What is the InChIKey of CID 135247268?
The InChIKey is MKPSEFUKAXPUER-BRPKHDPYSA-N. The full InChI is InChI=1S/C65H47N3/c1-3-5-22-43(21-4-2)61-66-62(44-24-7-6-8-25-44)68-63(67-61)60-46-26-10-9-23-42(46)37-39-47(60)45-38-40-58-59(41-45)65(54-33-17-13-29-50(54)51-30-14-18-34-55(51)65)57-36-20-19-35-56(57)64(58)52-31-15-11-27-48(52)49-28-12-16-32-53(49)64/h4,6-41H,3,5H2,1-2H3/b21-4-,43-22+.
What are the key properties of CID 135247268?
CID 135247268 has a molecular weight of 870.11 g/mol, XLogP of 15.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135247268 is sourced from PubChem (CID 135247268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).