8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline

C47H37N3O — CID 71041036

IUPAC8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline
SMILESCOc1c(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(-c3nc5ccccc5n3-c3ccccc3)ccc2-4)ccc2cccnc12
InChIInChI=1S/C47H37N3O/c1-46(2)37-24-29(32-20-17-28-12-11-23-48-43(28)44(32)51-5)18-21-33(37)35-26-40-36(27-39(35)46)34-22-19-30(25-38(34)47(40,3)4)45-49-41-15-9-10-16-42(41)50(45)31-13-7-6-8-14-31/h6-27H,1-5H3
InChIKeyMJXCJUAETRMUQG-UHFFFAOYSA-N
MW659.83 g/mol
LogP11.53
Rot. Bonds4

About 8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline

8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline (PubChem CID 71041036) has the molecular formula C47H37N3O and a molecular weight of 659.83 g/mol. Its IUPAC name is 8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline.

Molecular Properties

Compound Name8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline
PubChem CID71041036
Molecular FormulaC47H37N3O
Molecular Weight659.83 g/mol
Exact Mass659.29
IUPAC Name8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline
SMILESCOc1c(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(-c3nc5ccccc5n3-c3ccccc3)ccc2-4)ccc2cccnc12
InChIInChI=1S/C47H37N3O/c1-46(2)37-24-29(32-20-17-28-12-11-23-48-43(28)44(32)51-5)18-21-33(37)35-26-40-36(27-39(35)46)34-22-19-30(25-38(34)47(40,3)4)45-49-41-15-9-10-16-42(41)50(45)31-13-7-6-8-14-31/h6-27H,1-5H3
InChIKeyMJXCJUAETRMUQG-UHFFFAOYSA-N
XLogP11.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline?
The IUPAC name of 8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline (CID 71041036) is 8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline.
What is the SMILES notation for 8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline?
The canonical SMILES for 8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline is COc1c(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(-c3nc5ccccc5n3-c3ccccc3)ccc2-4)ccc2cccnc12.
What is the InChIKey of 8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline?
The InChIKey is MJXCJUAETRMUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N3O/c1-46(2)37-24-29(32-20-17-28-12-11-23-48-43(28)44(32)51-5)18-21-33(37)35-26-40-36(27-39(35)46)34-22-19-30(25-38(34)47(40,3)4)45-49-41-15-9-10-16-42(41)50(45)31-13-7-6-8-14-31/h6-27H,1-5H3.
What are the key properties of 8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline?
8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline has a molecular weight of 659.83 g/mol, XLogP of 11.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline is sourced from PubChem (CID 71041036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).