CID 158303939

C196H128N16O3Si — CID 158303939

IUPAC—
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5(c6ccccc64)c4ccccc4C4(c6ccccc6Oc6ccccc64)c4ccccc45)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5(c6ccccc6Oc6ccccc65)c5ccccc54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5[Si]5(c6ccccc6Oc6ccccc65)c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C59H38N4O.C46H30N4O.C46H30N4.C45H30N4OSi/c1-3-19-39(20-4-1)55-60-56(40-21-5-2-6-22-40)62-57(61-55)41-35-37-42(38-36-41)63-51-31-15-11-27-47(51)58(48-28-12-16-32-52(48)63)43-23-7-9-25-45(43)59(46-26-10-8-24-44(46)58)49-29-13-17-33-53(49)64-54-34-18-14-30-50(54)59;1-3-15-31(16-4-1)43-47-44(32-17-5-2-6-18-32)49-45(48-43)33-27-29-34(30-28-33)50-39-23-11-7-19-35(39)46(36-20-8-12-24-40(36)50)37-21-9-13-25-41(37)51-42-26-14-10-22-38(42)46;1-3-15-31(16-4-1)43-47-44(32-17-5-2-6-18-32)49-45(48-43)33-27-29-34(30-28-33)50-41-25-13-11-23-39(41)46(40-24-12-14-26-42(40)50)37-21-9-7-19-35(37)36-20-8-10-22-38(36)46;1-3-15-31(16-4-1)43-46-44(32-17-5-2-6-18-32)48-45(47-43)33-27-29-34(30-28-33)49-35-19-7-11-23-39(35)51(40-24-12-8-20-36(40)49)41-25-13-9-21-37(41)50-38-22-10-14-26-42(38)51/h1-38H;1-30H;1-30H;1-30H
InChIKeyGMVOKRFDQKJNPL-UHFFFAOYSA-N
MW2783.37 g/mol
LogP44.14
Rot. Bonds16

About CID 158303939

CID 158303939 (PubChem CID 158303939) has the molecular formula C196H128N16O3Si and a molecular weight of 2783.37 g/mol.

Molecular Properties

Compound NameCID 158303939
PubChem CID158303939
Molecular FormulaC196H128N16O3Si
Molecular Weight2783.37 g/mol
Exact Mass2781.01
IUPAC Name—
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5(c6ccccc64)c4ccccc4C4(c6ccccc6Oc6ccccc64)c4ccccc45)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5(c6ccccc6Oc6ccccc65)c5ccccc54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5[Si]5(c6ccccc6Oc6ccccc65)c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C59H38N4O.C46H30N4O.C46H30N4.C45H30N4OSi/c1-3-19-39(20-4-1)55-60-56(40-21-5-2-6-22-40)62-57(61-55)41-35-37-42(38-36-41)63-51-31-15-11-27-47(51)58(48-28-12-16-32-52(48)63)43-23-7-9-25-45(43)59(46-26-10-8-24-44(46)58)49-29-13-17-33-53(49)64-54-34-18-14-30-50(54)59;1-3-15-31(16-4-1)43-47-44(32-17-5-2-6-18-32)49-45(48-43)33-27-29-34(30-28-33)50-39-23-11-7-19-35(39)46(36-20-8-12-24-40(36)50)37-21-9-13-25-41(37)51-42-26-14-10-22-38(42)46;1-3-15-31(16-4-1)43-47-44(32-17-5-2-6-18-32)49-45(48-43)33-27-29-34(30-28-33)50-41-25-13-11-23-39(41)46(40-24-12-14-26-42(40)50)37-21-9-7-19-35(37)36-20-8-10-22-38(36)46;1-3-15-31(16-4-1)43-46-44(32-17-5-2-6-18-32)48-45(47-43)33-27-29-34(30-28-33)49-35-19-7-11-23-39(35)51(40-24-12-8-20-36(40)49)41-25-13-9-21-37(41)50-38-22-10-14-26-42(38)51/h1-38H;1-30H;1-30H;1-30H
InChIKeyGMVOKRFDQKJNPL-UHFFFAOYSA-N
XLogP44.14
TPSA195.33 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002783.37
LogP ≤ 544.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

10-[4-[2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-1-ylphenyl)pyrimidin-4-yl]phenyl]phenoxazine
CID 139306409
2'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 139521181
10-phenyl-3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 139521203
10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528356
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[acridine-9,9'-thioxanthene]-10-ylbenzonitrile;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[acridine-9,9'-xanthene]-10-ylbenzonitrile
CID 160806653
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 139521262
5,10-diphenyl-10-(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzo[b][1,4]benzazasiline
CID 140886971
2'-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263896
2'-[3-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263735
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 158956061
2'-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-phenylspiro[acridine-9,9'-fluorene];2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 161230915
10-phenyl-2'-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 160589680

Frequently Asked Questions

What is the IUPAC name of CID 158303939?
The IUPAC name of CID 158303939 (CID 158303939) is not available.
What is the SMILES notation for CID 158303939?
The canonical SMILES for CID 158303939 is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5(c6ccccc64)c4ccccc4C4(c6ccccc6Oc6ccccc64)c4ccccc45)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5(c6ccccc6Oc6ccccc65)c5ccccc54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5[Si]5(c6ccccc6Oc6ccccc65)c5ccccc54)cc3)n2)cc1.
What is the InChIKey of CID 158303939?
The InChIKey is GMVOKRFDQKJNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4O.C46H30N4O.C46H30N4.C45H30N4OSi/c1-3-19-39(20-4-1)55-60-56(40-21-5-2-6-22-40)62-57(61-55)41-35-37-42(38-36-41)63-51-31-15-11-27-47(51)58(48-28-12-16-32-52(48)63)43-23-7-9-25-45(43)59(46-26-10-8-24-44(46)58)49-29-13-17-33-53(49)64-54-34-18-14-30-50(54)59;1-3-15-31(16-4-1)43-47-44(32-17-5-2-6-18-32)49-45(48-43)33-27-29-34(30-28-33)50-39-23-11-7-19-35(39)46(36-20-8-12-24-40(36)50)37-21-9-13-25-41(37)51-42-26-14-10-22-38(42)46;1-3-15-31(16-4-1)43-47-44(32-17-5-2-6-18-32)49-45(48-43)33-27-29-34(30-28-33)50-41-25-13-11-23-39(41)46(40-24-12-14-26-42(40)50)37-21-9-7-19-35(37)36-20-8-10-22-38(36)46;1-3-15-31(16-4-1)43-46-44(32-17-5-2-6-18-32)48-45(47-43)33-27-29-34(30-28-33)49-35-19-7-11-23-39(35)51(40-24-12-8-20-36(40)49)41-25-13-9-21-37(41)50-38-22-10-14-26-42(38)51/h1-38H;1-30H;1-30H;1-30H.
What are the key properties of CID 158303939?
CID 158303939 has a molecular weight of 2783.37 g/mol, XLogP of 44.14, 16 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158303939 is sourced from PubChem (CID 158303939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).