5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol

C46H35N3O — CID 136502746

IUPAC5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol
SMILESCC1(C)c2cc(-c3ccc(O)c4ncccc34)ccc2-c2cc3c(cc21)-c1ccc(-c2nc4ccccc4n2-c2ccccc2)cc1C3(C)C
InChIInChI=1S/C46H35N3O/c1-45(2)36-23-27(30-20-21-42(50)43-33(30)13-10-22-47-43)16-18-31(36)34-25-39-35(26-38(34)45)32-19-17-28(24-37(32)46(39,3)4)44-48-40-14-8-9-15-41(40)49(44)29-11-6-5-7-12-29/h5-26,50H,1-4H3
InChIKeyMRDFMLVVZNLOIO-UHFFFAOYSA-N
MW645.81 g/mol
LogP11.23
Rot. Bonds3

About 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol

5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol (PubChem CID 136502746) has the molecular formula C46H35N3O and a molecular weight of 645.81 g/mol. Its IUPAC name is 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol.

Molecular Properties

Compound Name5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol
PubChem CID136502746
Molecular FormulaC46H35N3O
Molecular Weight645.81 g/mol
Exact Mass645.28
IUPAC Name5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol
SMILESCC1(C)c2cc(-c3ccc(O)c4ncccc34)ccc2-c2cc3c(cc21)-c1ccc(-c2nc4ccccc4n2-c2ccccc2)cc1C3(C)C
InChIInChI=1S/C46H35N3O/c1-45(2)36-23-27(30-20-21-42(50)43-33(30)13-10-22-47-43)16-18-31(36)34-25-39-35(26-38(34)45)32-19-17-28(24-37(32)46(39,3)4)44-48-40-14-8-9-15-41(40)49(44)29-11-6-5-7-12-29/h5-26,50H,1-4H3
InChIKeyMRDFMLVVZNLOIO-UHFFFAOYSA-N
XLogP11.23
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 511.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol?
The IUPAC name of 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol (CID 136502746) is 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol.
What is the SMILES notation for 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol?
The canonical SMILES for 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol is CC1(C)c2cc(-c3ccc(O)c4ncccc34)ccc2-c2cc3c(cc21)-c1ccc(-c2nc4ccccc4n2-c2ccccc2)cc1C3(C)C.
What is the InChIKey of 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol?
The InChIKey is MRDFMLVVZNLOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N3O/c1-45(2)36-23-27(30-20-21-42(50)43-33(30)13-10-22-47-43)16-18-31(36)34-25-39-35(26-38(34)45)32-19-17-28(24-37(32)46(39,3)4)44-48-40-14-8-9-15-41(40)49(44)29-11-6-5-7-12-29/h5-26,50H,1-4H3.
What are the key properties of 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol?
5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol has a molecular weight of 645.81 g/mol, XLogP of 11.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol is sourced from PubChem (CID 136502746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).