5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole

C57H35N5 — CID 138701994

IUPAC5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc(-c6cc7c8ccccc8n(-c8ccccc8)c7c7ccccc67)cc5)c5ccccc5c43)nc3cccnc23)cc1
InChIInChI=1S/C57H35N5/c1-3-16-38(17-4-1)53-54-50(26-15-33-58-54)59-57(60-53)62-52-28-14-12-23-43(52)49-35-47(41-21-8-10-25-45(41)56(49)62)37-31-29-36(30-32-37)46-34-48-42-22-11-13-27-51(42)61(39-18-5-2-6-19-39)55(48)44-24-9-7-20-40(44)46/h1-35H
InChIKeyBIRIDBVJQHRRMZ-UHFFFAOYSA-N
MW789.94 g/mol
LogP14.53
Rot. Bonds5

About 5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole

5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole (PubChem CID 138701994) has the molecular formula C57H35N5 and a molecular weight of 789.94 g/mol. Its IUPAC name is 5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole.

Molecular Properties

Compound Name5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole
PubChem CID138701994
Molecular FormulaC57H35N5
Molecular Weight789.94 g/mol
Exact Mass789.29
IUPAC Name5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc(-c6cc7c8ccccc8n(-c8ccccc8)c7c7ccccc67)cc5)c5ccccc5c43)nc3cccnc23)cc1
InChIInChI=1S/C57H35N5/c1-3-16-38(17-4-1)53-54-50(26-15-33-58-54)59-57(60-53)62-52-28-14-12-23-43(52)49-35-47(41-21-8-10-25-45(41)56(49)62)37-31-29-36(30-32-37)46-34-48-42-22-11-13-27-51(42)61(39-18-5-2-6-19-39)55(48)44-24-9-7-20-40(44)46/h1-35H
InChIKeyBIRIDBVJQHRRMZ-UHFFFAOYSA-N
XLogP14.53
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.94
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-phenyl-18-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672663
5-(9-phenylcarbazol-2-yl)-7-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[c]carbazole
CID 118637586
18,19-bis(ethenyl)-9-phenyl-21-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,21-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
CID 118667484
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 129061317
20-phenyl-9-[4-(4-phenylphenyl)quinazolin-2-yl]-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 138639873
9-phenyl-18-(4-phenylquinazolin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672648
5-[11-(4-dibenzofuran-2-ylquinazolin-2-yl)benzo[a]carbazol-5-yl]-11-phenylbenzo[a]carbazole
CID 134353213
20-phenyl-10-[4-(4-phenylphenyl)quinazolin-2-yl]-8,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 138639575
5-(2,6-diphenylpyrimidin-4-yl)-7-(9-phenylcarbazol-1-yl)pyrido[3,2-b]indole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(9-phenylcarbazol-1-yl)pyrido[3,2-b]indole;5-phenyl-7-[9-(4-phenylquinazolin-2-yl)carbazol-1-yl]pyrido[3,2-b]indole
CID 160797577
9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 130260229
3-phenyl-16-(4-phenylquinazolin-2-yl)-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 122465729
9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene
CID 140913954

Frequently Asked Questions

What is the IUPAC name of 5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole?
The IUPAC name of 5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole (CID 138701994) is 5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole.
What is the SMILES notation for 5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole?
The canonical SMILES for 5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole is c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc(-c6cc7c8ccccc8n(-c8ccccc8)c7c7ccccc67)cc5)c5ccccc5c43)nc3cccnc23)cc1.
What is the InChIKey of 5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole?
The InChIKey is BIRIDBVJQHRRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5/c1-3-16-38(17-4-1)53-54-50(26-15-33-58-54)59-57(60-53)62-52-28-14-12-23-43(52)49-35-47(41-21-8-10-25-45(41)56(49)62)37-31-29-36(30-32-37)46-34-48-42-22-11-13-27-51(42)61(39-18-5-2-6-19-39)55(48)44-24-9-7-20-40(44)46/h1-35H.
What are the key properties of 5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole?
5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole has a molecular weight of 789.94 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(11-phenylbenzo[a]carbazol-5-yl)phenyl]-11-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)benzo[a]carbazole is sourced from PubChem (CID 138701994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).