3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole

C58H40N4 — CID 89431253

IUPAC3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole
SMILESC1=Cc2c(c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3n2-c2nc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(-c4ccccc4)cc3)n2)CC1
InChIInChI=1S/C58H40N4/c1-4-14-39(15-5-1)41-24-28-43(29-25-41)52-38-53(44-30-26-42(27-31-44)40-16-6-2-7-17-40)60-58(59-52)62-55-23-13-11-21-49(55)51-37-46(33-35-57(51)62)45-32-34-56-50(36-45)48-20-10-12-22-54(48)61(56)47-18-8-3-9-19-47/h1-10,12-20,22-38H,11,21H2
InChIKeyCNRURKRDPLATRU-UHFFFAOYSA-N
MW792.99 g/mol
LogP14.81
Rot. Bonds7

About 3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole

3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole (PubChem CID 89431253) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is 3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole
PubChem CID89431253
Molecular FormulaC58H40N4
Molecular Weight792.99 g/mol
Exact Mass792.33
IUPAC Name3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole
SMILESC1=Cc2c(c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3n2-c2nc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(-c4ccccc4)cc3)n2)CC1
InChIInChI=1S/C58H40N4/c1-4-14-39(15-5-1)41-24-28-43(29-25-41)52-38-53(44-30-26-42(27-31-44)40-16-6-2-7-17-40)60-58(59-52)62-55-23-13-11-21-49(55)51-37-46(33-35-57(51)62)45-32-34-56-50(36-45)48-20-10-12-22-54(48)61(56)47-18-8-3-9-19-47/h1-10,12-20,22-38H,11,21H2
InChIKeyCNRURKRDPLATRU-UHFFFAOYSA-N
XLogP14.81
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4,6-diphenylpyrimidin-2-yl)-7-phenyl-10,11-dihydroindolo[2,3-b]carbazole
CID 170205043
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
CID 155203911
9-[4-[6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 138614706
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene
CID 170137828
5-(4-phenylphenyl)-11-[4-phenyl-6-(9-phenyl-5,6-dihydrocarbazol-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 156558011
5,11-bis(3-phenylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 123303994
3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile
CID 163484812
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 90182891
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
12-[4-(3,4-dihydrocarbazol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 162363085

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole (CID 89431253) is 3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole is C1=Cc2c(c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3n2-c2nc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(-c4ccccc4)cc3)n2)CC1.
What is the InChIKey of 3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole?
The InChIKey is CNRURKRDPLATRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4/c1-4-14-39(15-5-1)41-24-28-43(29-25-41)52-38-53(44-30-26-42(27-31-44)40-16-6-2-7-17-40)60-58(59-52)62-55-23-13-11-21-49(55)51-37-46(33-35-57(51)62)45-32-34-56-50(36-45)48-20-10-12-22-54(48)61(56)47-18-8-3-9-19-47/h1-10,12-20,22-38H,11,21H2.
What are the key properties of 3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole?
3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole has a molecular weight of 792.99 g/mol, XLogP of 14.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 89431253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).