6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole

C147H94N6 — CID 160659292

IUPAC6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole
SMILESC1=CC2Nc3c(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)cc3N2C=C1.C1=CC2Nc3c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3N2C=C1.C1=CC2Nc3c(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3N2C=C1
InChIInChI=1S/C61H38N2.C47H30N2.C39H26N2/c1-7-21-49-40(15-1)41-16-2-8-22-50(41)60(49)53-25-11-5-19-44(53)46-30-28-37(34-55(46)60)39-33-48(59-57(36-39)63-32-14-13-27-58(63)62-59)38-29-31-47-45-20-6-12-26-54(45)61(56(47)35-38)51-23-9-3-17-42(51)43-18-4-10-24-52(43)61;1-3-15-36-32(11-1)34-13-5-7-17-38(34)43-25-29(20-22-40(36)43)31-27-42(47-45(28-31)49-24-10-9-19-46(49)48-47)30-21-23-41-37-16-4-2-12-33(37)35-14-6-8-18-39(35)44(41)26-30;1-3-13-28-25(11-1)21-34(32-17-7-5-15-30(28)32)27-23-36(39-37(24-27)41-20-10-9-19-38(41)40-39)35-22-26-12-2-4-14-29(26)31-16-6-8-18-33(31)35/h1-36,58,62H;1-28,46,48H;1-24,38,40H
InChIKeyRLLPJQAPJGNMAX-UHFFFAOYSA-N
MW1944.41 g/mol
LogP37.21
Rot. Bonds6

About 6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole

6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole (PubChem CID 160659292) has the molecular formula C147H94N6 and a molecular weight of 1944.41 g/mol. Its IUPAC name is 6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole.

Molecular Properties

Compound Name6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole
PubChem CID160659292
Molecular FormulaC147H94N6
Molecular Weight1944.41 g/mol
Exact Mass1942.75
IUPAC Name6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole
SMILESC1=CC2Nc3c(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)cc3N2C=C1.C1=CC2Nc3c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3N2C=C1.C1=CC2Nc3c(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3N2C=C1
InChIInChI=1S/C61H38N2.C47H30N2.C39H26N2/c1-7-21-49-40(15-1)41-16-2-8-22-50(41)60(49)53-25-11-5-19-44(53)46-30-28-37(34-55(46)60)39-33-48(59-57(36-39)63-32-14-13-27-58(63)62-59)38-29-31-47-45-20-6-12-26-54(45)61(56(47)35-38)51-23-9-3-17-42(51)43-18-4-10-24-52(43)61;1-3-15-36-32(11-1)34-13-5-7-17-38(34)43-25-29(20-22-40(36)43)31-27-42(47-45(28-31)49-24-10-9-19-46(49)48-47)30-21-23-41-37-16-4-2-12-33(37)35-14-6-8-18-39(35)44(41)26-30;1-3-13-28-25(11-1)21-34(32-17-7-5-15-30(28)32)27-23-36(39-37(24-27)41-20-10-9-19-38(41)40-39)35-22-26-12-2-4-14-29(26)31-16-6-8-18-33(31)35/h1-36,58,62H;1-28,46,48H;1-24,38,40H
InChIKeyRLLPJQAPJGNMAX-UHFFFAOYSA-N
XLogP37.21
TPSA45.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms153
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001944.41
LogP ≤ 537.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole with MolForge

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Related Compounds

9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236178
2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene]
CID 139546668
9-phenanthren-9-yl-3-[6-[7'-[6-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-2-yl]-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]carbazole
CID 59236774
8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole
CID 155764162
20'-(3-triphenylen-2-ylphenyl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene]
CID 159754407
2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485110
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-9,9'-spirobi[fluorene]
CID 58251701
2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]
CID 140873354
5'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]
CID 140962241
5'-triphenylen-2-ylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene]
CID 140962396
2,8-bis(4-tert-butylphenyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 158328183
2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene]
CID 91280575

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
The IUPAC name of 6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole (CID 160659292) is 6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole.
What is the SMILES notation for 6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
The canonical SMILES for 6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole is C1=CC2Nc3c(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)cc3N2C=C1.C1=CC2Nc3c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3N2C=C1.C1=CC2Nc3c(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3N2C=C1.
What is the InChIKey of 6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
The InChIKey is RLLPJQAPJGNMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2.C47H30N2.C39H26N2/c1-7-21-49-40(15-1)41-16-2-8-22-50(41)60(49)53-25-11-5-19-44(53)46-30-28-37(34-55(46)60)39-33-48(59-57(36-39)63-32-14-13-27-58(63)62-59)38-29-31-47-45-20-6-12-26-54(45)61(56(47)35-38)51-23-9-3-17-42(51)43-18-4-10-24-52(43)61;1-3-15-36-32(11-1)34-13-5-7-17-38(34)43-25-29(20-22-40(36)43)31-27-42(47-45(28-31)49-24-10-9-19-46(49)48-47)30-21-23-41-37-16-4-2-12-33(37)35-14-6-8-18-39(35)44(41)26-30;1-3-13-28-25(11-1)21-34(32-17-7-5-15-30(28)32)27-23-36(39-37(24-27)41-20-10-9-19-38(41)40-39)35-22-26-12-2-4-14-29(26)31-16-6-8-18-33(31)35/h1-36,58,62H;1-28,46,48H;1-24,38,40H.
What are the key properties of 6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole has a molecular weight of 1944.41 g/mol, XLogP of 37.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole is sourced from PubChem (CID 160659292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).