3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate

C68H50N2O3 — CID 132603889

IUPAC3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate
SMILESCc1ccc2c3c(c(C(=O)OCCCC4(C)c5cc(-n6c7ccccc7c7ccccc76)ccc5-c5ccc(-n6c7ccccc7c7ccccc76)cc54)cc2c1)C=CC(c1ccccc1)(c1ccccc1)O3
InChIInChI=1S/C68H50N2O3/c1-44-30-33-50-45(40-44)41-58(57-36-38-68(73-65(50)57,46-18-5-3-6-19-46)47-20-7-4-8-21-47)66(71)72-39-17-37-67(2)59-42-48(69-61-26-13-9-22-53(61)54-23-10-14-27-62(54)69)31-34-51(59)52-35-32-49(43-60(52)67)70-63-28-15-11-24-55(63)56-25-12-16-29-64(56)70/h3-16,18-36,38,40-43H,17,37,39H2,1-2H3
InChIKeyARSSFMLGRIXVIU-UHFFFAOYSA-N
MW943.16 g/mol
LogP16.62
Rot. Bonds9

About 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate

3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate (PubChem CID 132603889) has the molecular formula C68H50N2O3 and a molecular weight of 943.16 g/mol. Its IUPAC name is 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Name3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate
PubChem CID132603889
Molecular FormulaC68H50N2O3
Molecular Weight943.16 g/mol
Exact Mass942.38
IUPAC Name3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate
SMILESCc1ccc2c3c(c(C(=O)OCCCC4(C)c5cc(-n6c7ccccc7c7ccccc76)ccc5-c5ccc(-n6c7ccccc7c7ccccc76)cc54)cc2c1)C=CC(c1ccccc1)(c1ccccc1)O3
InChIInChI=1S/C68H50N2O3/c1-44-30-33-50-45(40-44)41-58(57-36-38-68(73-65(50)57,46-18-5-3-6-19-46)47-20-7-4-8-21-47)66(71)72-39-17-37-67(2)59-42-48(69-61-26-13-9-22-53(61)54-23-10-14-27-62(54)69)31-34-51(59)52-35-32-49(43-60(52)67)70-63-28-15-11-24-55(63)56-25-12-16-29-64(56)70/h3-16,18-36,38,40-43H,17,37,39H2,1-2H3
InChIKeyARSSFMLGRIXVIU-UHFFFAOYSA-N
XLogP16.62
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.16
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate?
The IUPAC name of 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate (CID 132603889) is 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate.
What is the SMILES notation for 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate?
The canonical SMILES for 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate is Cc1ccc2c3c(c(C(=O)OCCCC4(C)c5cc(-n6c7ccccc7c7ccccc76)ccc5-c5ccc(-n6c7ccccc7c7ccccc76)cc54)cc2c1)C=CC(c1ccccc1)(c1ccccc1)O3.
What is the InChIKey of 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate?
The InChIKey is ARSSFMLGRIXVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50N2O3/c1-44-30-33-50-45(40-44)41-58(57-36-38-68(73-65(50)57,46-18-5-3-6-19-46)47-20-7-4-8-21-47)66(71)72-39-17-37-67(2)59-42-48(69-61-26-13-9-22-53(61)54-23-10-14-27-62(54)69)31-34-51(59)52-35-32-49(43-60(52)67)70-63-28-15-11-24-55(63)56-25-12-16-29-64(56)70/h3-16,18-36,38,40-43H,17,37,39H2,1-2H3.
What are the key properties of 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate?
3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate has a molecular weight of 943.16 g/mol, XLogP of 16.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 132603889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).