1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione

C68H45N3O2 — CID 122491463

IUPAC1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione
SMILESO=c1c2cc3c(cc2n(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c(=O)n1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1ccccc1n3-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C68H45N3O2/c72-67-63-45-65-62(61-33-19-20-34-64(61)69(65)58-38-52(46-21-7-1-8-22-46)35-53(39-58)47-23-9-2-10-24-47)44-66(63)70(59-40-54(48-25-11-3-12-26-48)36-55(41-59)49-27-13-4-14-28-49)68(73)71(67)60-42-56(50-29-15-5-16-30-50)37-57(43-60)51-31-17-6-18-32-51/h1-45H
InChIKeyHXNJOQFNCSKSOB-UHFFFAOYSA-N
MW936.13 g/mol
LogP16.24
Rot. Bonds9

About 1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione

1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione (PubChem CID 122491463) has the molecular formula C68H45N3O2 and a molecular weight of 936.13 g/mol. Its IUPAC name is 1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione.

Molecular Properties

Compound Name1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione
PubChem CID122491463
Molecular FormulaC68H45N3O2
Molecular Weight936.13 g/mol
Exact Mass935.35
IUPAC Name1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione
SMILESO=c1c2cc3c(cc2n(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c(=O)n1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1ccccc1n3-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C68H45N3O2/c72-67-63-45-65-62(61-33-19-20-34-64(61)69(65)58-38-52(46-21-7-1-8-22-46)35-53(39-58)47-23-9-2-10-24-47)44-66(63)70(59-40-54(48-25-11-3-12-26-48)36-55(41-59)49-27-13-4-14-28-49)68(73)71(67)60-42-56(50-29-15-5-16-30-50)37-57(43-60)51-31-17-6-18-32-51/h1-45H
InChIKeyHXNJOQFNCSKSOB-UHFFFAOYSA-N
XLogP16.24
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.13
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(3,5-diphenylphenyl)carbazole
CID 86068368
9-[3-carbazol-9-yl-5-(3-carbazol-9-yl-5-phenylphenyl)phenyl]carbazole
CID 58769488
5,11-bis(3-phenylphenyl)indolo[3,2-b]carbazole;11-(3,5-diphenylphenyl)-5-phenylindolo[3,2-b]carbazole;5-phenyl-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 160597289
9-[3-carbazol-9-yl-5-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]carbazole
CID 176740225
3-(4-phenylphenyl)-1-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]quinazoline-2,4-dione
CID 122491548
5,7-bis(4-phenylphenyl)indolo[2,3-b]carbazole;5,7-diphenylindolo[2,3-b]carbazole;5-(3,5-diphenylphenyl)-7-(4-phenylphenyl)indolo[2,3-b]carbazole;7-phenyl-5-(4-phenylphenyl)indolo[2,3-b]carbazole
CID 159455961
5,7-bis(4-phenylphenyl)indolo[2,3-b]carbazole;5,7-diphenylindolo[2,3-b]carbazole;5-(3,5-diphenylphenyl)-7-phenylindolo[2,3-b]carbazole;5-[4-(3,5-diphenylphenyl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 159483264
11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
CID 168933422
9-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]carbazole;9-[3-carbazol-9-yl-5-(3,5-diphenylphenyl)phenyl]carbazole
CID 165005814
15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
CID 168933457
2-carbazol-9-yl-9-[9-[3-phenyl-5-(3-phenylphenyl)phenyl]carbazol-2-yl]carbazole
CID 170659751
9-[3-[3,5-bis[3,5-di(carbazol-9-yl)phenyl]phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 102341656

Frequently Asked Questions

What is the IUPAC name of 1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione?
The IUPAC name of 1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione (CID 122491463) is 1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione.
What is the SMILES notation for 1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione?
The canonical SMILES for 1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione is O=c1c2cc3c(cc2n(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c(=O)n1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1ccccc1n3-c1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of 1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione?
The InChIKey is HXNJOQFNCSKSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H45N3O2/c72-67-63-45-65-62(61-33-19-20-34-64(61)69(65)58-38-52(46-21-7-1-8-22-46)35-53(39-58)47-23-9-2-10-24-47)44-66(63)70(59-40-54(48-25-11-3-12-26-48)36-55(41-59)49-27-13-4-14-28-49)68(73)71(67)60-42-56(50-29-15-5-16-30-50)37-57(43-60)51-31-17-6-18-32-51/h1-45H.
What are the key properties of 1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione?
1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione has a molecular weight of 936.13 g/mol, XLogP of 16.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione is sourced from PubChem (CID 122491463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).