CID 158278496

C366H230N18 — CID 158278496

IUPAC—
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)n4)cc3)cc2)cc1.c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)n4)c3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)n3)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)n3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/3C65H41N3.2C59H37N3.C53H33N3/c1-3-18-42(19-4-1)43-34-36-44(37-35-43)46-22-17-23-47(40-46)62-66-61(45-20-5-2-6-21-45)67-63(68-62)48-38-39-59-60(41-48)65(55-30-13-9-26-51(55)52-27-10-14-31-56(52)65)58-33-16-15-32-57(58)64(59)53-28-11-7-24-49(53)50-25-8-12-29-54(50)64;1-3-17-42(18-4-1)44-31-35-46(36-32-44)61-66-62(47-37-33-45(34-38-47)43-19-5-2-6-20-43)68-63(67-61)48-39-40-59-60(41-48)65(55-27-13-9-23-51(55)52-24-10-14-28-56(52)65)58-30-16-15-29-57(58)64(59)53-25-11-7-21-49(53)50-22-8-12-26-54(50)64;1-3-17-42(18-4-1)43-31-33-44(34-32-43)45-35-37-47(38-36-45)62-66-61(46-19-5-2-6-20-46)67-63(68-62)48-39-40-59-60(41-48)65(55-27-13-9-23-51(55)52-24-10-14-28-56(52)65)58-30-16-15-29-57(58)64(59)53-25-11-7-21-49(53)50-22-8-12-26-54(50)64;1-3-18-38(19-4-1)40-22-17-23-41(36-40)56-60-55(39-20-5-2-6-21-39)61-57(62-56)42-34-35-53-54(37-42)59(49-30-13-9-26-45(49)46-27-10-14-31-50(46)59)52-33-16-15-32-51(52)58(53)47-28-11-7-24-43(47)44-25-8-12-29-48(44)58;1-3-17-38(18-4-1)39-31-33-41(34-32-39)56-60-55(40-19-5-2-6-20-40)61-57(62-56)42-35-36-53-54(37-42)59(49-27-13-9-23-45(49)46-24-10-14-28-50(46)59)52-30-16-15-29-51(52)58(53)47-25-11-7-21-43(47)44-22-8-12-26-48(44)58;1-3-17-34(18-4-1)49-54-50(35-19-5-2-6-20-35)56-51(55-49)36-31-32-47-48(33-36)53(43-27-13-9-23-39(43)40-24-10-14-28-44(40)53)46-30-16-15-29-45(46)52(47)41-25-11-7-21-37(41)38-22-8-12-26-42(38)52/h3*1-41H;2*1-37H;1-33H
InChIKeyGJXKBDQBVPSXJL-UHFFFAOYSA-N
MW4879.99 g/mol
LogP84.81
Rot. Bonds26

About CID 158278496

CID 158278496 (PubChem CID 158278496) has the molecular formula C366H230N18 and a molecular weight of 4879.99 g/mol.

Molecular Properties

Compound NameCID 158278496
PubChem CID158278496
Molecular FormulaC366H230N18
Molecular Weight4879.99 g/mol
Exact Mass4875.86
IUPAC Name—
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)n4)cc3)cc2)cc1.c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)n4)c3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)n3)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)n3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/3C65H41N3.2C59H37N3.C53H33N3/c1-3-18-42(19-4-1)43-34-36-44(37-35-43)46-22-17-23-47(40-46)62-66-61(45-20-5-2-6-21-45)67-63(68-62)48-38-39-59-60(41-48)65(55-30-13-9-26-51(55)52-27-10-14-31-56(52)65)58-33-16-15-32-57(58)64(59)53-28-11-7-24-49(53)50-25-8-12-29-54(50)64;1-3-17-42(18-4-1)44-31-35-46(36-32-44)61-66-62(47-37-33-45(34-38-47)43-19-5-2-6-20-43)68-63(67-61)48-39-40-59-60(41-48)65(55-27-13-9-23-51(55)52-24-10-14-28-56(52)65)58-30-16-15-29-57(58)64(59)53-25-11-7-21-49(53)50-22-8-12-26-54(50)64;1-3-17-42(18-4-1)43-31-33-44(34-32-43)45-35-37-47(38-36-45)62-66-61(46-19-5-2-6-20-46)67-63(68-62)48-39-40-59-60(41-48)65(55-27-13-9-23-51(55)52-24-10-14-28-56(52)65)58-30-16-15-29-57(58)64(59)53-25-11-7-21-49(53)50-22-8-12-26-54(50)64;1-3-18-38(19-4-1)40-22-17-23-41(36-40)56-60-55(39-20-5-2-6-21-39)61-57(62-56)42-34-35-53-54(37-42)59(49-30-13-9-26-45(49)46-27-10-14-31-50(46)59)52-33-16-15-32-51(52)58(53)47-28-11-7-24-43(47)44-25-8-12-29-48(44)58;1-3-17-38(18-4-1)39-31-33-41(34-32-39)56-60-55(40-19-5-2-6-20-40)61-57(62-56)42-35-36-53-54(37-42)59(49-27-13-9-23-45(49)46-24-10-14-28-50(46)59)52-30-16-15-29-51(52)58(53)47-25-11-7-21-43(47)44-22-8-12-26-48(44)58;1-3-17-34(18-4-1)49-54-50(35-19-5-2-6-20-35)56-51(55-49)36-31-32-47-48(33-36)53(43-27-13-9-23-39(43)40-24-10-14-28-44(40)53)46-30-16-15-29-45(46)52(47)41-25-11-7-21-37(41)38-22-8-12-26-42(38)52/h3*1-41H;2*1-37H;1-33H
InChIKeyGJXKBDQBVPSXJL-UHFFFAOYSA-N
XLogP84.81
TPSA232.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms384
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004879.99
LogP ≤ 584.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Related Compounds

CID 139521142
CID 139521142
CID 139521138
CID 139521138
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
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-[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-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 139521321
2,4-bis(3-phenylphenyl)-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146648937
2-[3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166995942
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

Frequently Asked Questions

What is the IUPAC name of CID 158278496?
The IUPAC name of CID 158278496 (CID 158278496) is not available.
What is the SMILES notation for CID 158278496?
The canonical SMILES for CID 158278496 is c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)n4)cc3)cc2)cc1.c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)n4)c3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)n3)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)n3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of CID 158278496?
The InChIKey is GJXKBDQBVPSXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C65H41N3.2C59H37N3.C53H33N3/c1-3-18-42(19-4-1)43-34-36-44(37-35-43)46-22-17-23-47(40-46)62-66-61(45-20-5-2-6-21-45)67-63(68-62)48-38-39-59-60(41-48)65(55-30-13-9-26-51(55)52-27-10-14-31-56(52)65)58-33-16-15-32-57(58)64(59)53-28-11-7-24-49(53)50-25-8-12-29-54(50)64;1-3-17-42(18-4-1)44-31-35-46(36-32-44)61-66-62(47-37-33-45(34-38-47)43-19-5-2-6-20-43)68-63(67-61)48-39-40-59-60(41-48)65(55-27-13-9-23-51(55)52-24-10-14-28-56(52)65)58-30-16-15-29-57(58)64(59)53-25-11-7-21-49(53)50-22-8-12-26-54(50)64;1-3-17-42(18-4-1)43-31-33-44(34-32-43)45-35-37-47(38-36-45)62-66-61(46-19-5-2-6-20-46)67-63(68-62)48-39-40-59-60(41-48)65(55-27-13-9-23-51(55)52-24-10-14-28-56(52)65)58-30-16-15-29-57(58)64(59)53-25-11-7-21-49(53)50-22-8-12-26-54(50)64;1-3-18-38(19-4-1)40-22-17-23-41(36-40)56-60-55(39-20-5-2-6-21-39)61-57(62-56)42-34-35-53-54(37-42)59(49-30-13-9-26-45(49)46-27-10-14-31-50(46)59)52-33-16-15-32-51(52)58(53)47-28-11-7-24-43(47)44-25-8-12-29-48(44)58;1-3-17-38(18-4-1)39-31-33-41(34-32-39)56-60-55(40-19-5-2-6-20-40)61-57(62-56)42-35-36-53-54(37-42)59(49-27-13-9-23-45(49)46-24-10-14-28-50(46)59)52-30-16-15-29-51(52)58(53)47-25-11-7-21-43(47)44-22-8-12-26-48(44)58;1-3-17-34(18-4-1)49-54-50(35-19-5-2-6-20-35)56-51(55-49)36-31-32-47-48(33-36)53(43-27-13-9-23-39(43)40-24-10-14-28-44(40)53)46-30-16-15-29-45(46)52(47)41-25-11-7-21-37(41)38-22-8-12-26-42(38)52/h3*1-41H;2*1-37H;1-33H.
What are the key properties of CID 158278496?
CID 158278496 has a molecular weight of 4879.99 g/mol, XLogP of 84.81, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158278496 is sourced from PubChem (CID 158278496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).