8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium

C78H55N6+ — CID 123394569

IUPAC8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4c(c3)c(-c3ccc(-c5nc6ccccc6n5-c5ccccc5)cc3)nc3c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5cc[n+]34)cc21
InChIInChI=1S/C78H55N6/c1-77(2)64-25-13-11-23-58(64)60-39-35-50(46-66(60)77)54-44-62(51-36-40-61-59-24-12-14-26-65(59)78(3,4)67(61)47-51)73-63(45-54)72(48-31-33-49(34-32-48)74-79-68-27-15-17-29-70(68)83(74)55-19-7-5-8-20-55)81-76-57-38-37-53(43-52(57)41-42-82(73)76)75-80-69-28-16-18-30-71(69)84(75)56-21-9-6-10-22-56/h5-47H,1-4H3/q+1
InChIKeyYUNWTCVFPGHWOE-UHFFFAOYSA-N
MW1076.34 g/mol
LogP18.75
Rot. Bonds7

About 8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium

8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium (PubChem CID 123394569) has the molecular formula C78H55N6+ and a molecular weight of 1076.34 g/mol. Its IUPAC name is 8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium.

Molecular Properties

Compound Name8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium
PubChem CID123394569
Molecular FormulaC78H55N6+
Molecular Weight1076.34 g/mol
Exact Mass1075.45
IUPAC Name8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4c(c3)c(-c3ccc(-c5nc6ccccc6n5-c5ccccc5)cc3)nc3c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5cc[n+]34)cc21
InChIInChI=1S/C78H55N6/c1-77(2)64-25-13-11-23-58(64)60-39-35-50(46-66(60)77)54-44-62(51-36-40-61-59-24-12-14-26-65(59)78(3,4)67(61)47-51)73-63(45-54)72(48-31-33-49(34-32-48)74-79-68-27-15-17-29-70(68)83(74)55-19-7-5-8-20-55)81-76-57-38-37-53(43-52(57)41-42-82(73)76)75-80-69-28-16-18-30-71(69)84(75)56-21-9-6-10-22-56/h5-47H,1-4H3/q+1
InChIKeyYUNWTCVFPGHWOE-UHFFFAOYSA-N
XLogP18.75
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.34
LogP ≤ 518.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylbenzimidazole
CID 143828968
2-[4-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411797
2-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-1-phenylbenzimidazole
CID 143828986
6,8-bis(9,9-dimethylfluoren-2-yl)-2,4-bis(1,2-diphenylbenzimidazol-5-yl)quinazoline;6,8-bis(9,9-dimethylfluoren-2-yl)-2,4-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]quinazoline;6,8-bis(9,9-dimethylfluoren-2-yl)-2,4-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinazoline
CID 160851371
2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole
CID 58411752
5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
CID 129192558
2-(23,23-dimethyl-20-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-dodecaenyl)-1-phenylbenzimidazole
CID 118472824
1-[4-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]-2-phenylbenzimidazole
CID 143828941
3-[9,9-dimethyl-5-[3-(1-phenylbenzimidazol-2-yl)phenyl]fluoren-2-yl]-9-phenylcarbazole
CID 134595026
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-1-phenylbenzimidazole
CID 146495261
2-[3-(10,10-dimethyl-14,21-dinaphthalen-2-yl-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)phenyl]-1-phenylbenzimidazole
CID 58411952
12,12-dimethyl-2,8-diphenyl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]carbazole
CID 90324779

Frequently Asked Questions

What is the IUPAC name of 8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium?
The IUPAC name of 8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium (CID 123394569) is 8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium.
What is the SMILES notation for 8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium?
The canonical SMILES for 8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4c(c3)c(-c3ccc(-c5nc6ccccc6n5-c5ccccc5)cc3)nc3c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5cc[n+]34)cc21.
What is the InChIKey of 8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium?
The InChIKey is YUNWTCVFPGHWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H55N6/c1-77(2)64-25-13-11-23-58(64)60-39-35-50(46-66(60)77)54-44-62(51-36-40-61-59-24-12-14-26-65(59)78(3,4)67(61)47-51)73-63(45-54)72(48-31-33-49(34-32-48)74-79-68-27-15-17-29-70(68)83(74)55-19-7-5-8-20-55)81-76-57-38-37-53(43-52(57)41-42-82(73)76)75-80-69-28-16-18-30-71(69)84(75)56-21-9-6-10-22-56/h5-47H,1-4H3/q+1.
What are the key properties of 8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium?
8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium has a molecular weight of 1076.34 g/mol, XLogP of 18.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-bis(9,9-dimethylfluoren-2-yl)-2-(1-phenylbenzimidazol-2-yl)-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]isoquinolino[2,1-a]quinazolin-11-ium is sourced from PubChem (CID 123394569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).