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

C70H53N3O3 — CID 139177242

IUPACacetonitrile;3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate
SMILESCC#N.Cc1ccc2c3c(c(C(=O)OCCCC4(C)c5cc(-n6c7ccccc7c7ccccc76)ccc5-c5ccc(-n6c7ccccc7c7ccccc76)cc54)cc2c1)C=CC(c1ccccc1)(c1ccccc1)O3
InChIInChI=1S/C68H50N2O3.C2H3N/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;1-2-3/h3-16,18-36,38,40-43H,17,37,39H2,1-2H3;1H3
InChIKeyJKENXTDHKIBMDA-UHFFFAOYSA-N
MW984.21 g/mol
LogP17.15
Rot. Bonds9

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

acetonitrile;3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate (PubChem CID 139177242) has the molecular formula C70H53N3O3 and a molecular weight of 984.21 g/mol. Its IUPAC name is acetonitrile;3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Nameacetonitrile;3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate
PubChem CID139177242
Molecular FormulaC70H53N3O3
Molecular Weight984.21 g/mol
Exact Mass983.41
IUPAC Nameacetonitrile;3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate
SMILESCC#N.Cc1ccc2c3c(c(C(=O)OCCCC4(C)c5cc(-n6c7ccccc7c7ccccc76)ccc5-c5ccc(-n6c7ccccc7c7ccccc76)cc54)cc2c1)C=CC(c1ccccc1)(c1ccccc1)O3
InChIInChI=1S/C68H50N2O3.C2H3N/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;1-2-3/h3-16,18-36,38,40-43H,17,37,39H2,1-2H3;1H3
InChIKeyJKENXTDHKIBMDA-UHFFFAOYSA-N
XLogP17.15
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.21
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-([1,1'-biphenyl]-4-yl)-3'-(9H-carbazol-9-yl)-N-(4-(dibenzo[b,d]furan-4-yl)phenyl)-[1,1'-biphenyl]-4-amine
CID 118952247
4-[7-[2-[12-(2-Hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22,24,26-tridecaen-21-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
CID 121440330
12-[4-(4-Carbazol-9-ylphenyl)phenyl]-3-phenylspiro[indeno[1,2-a]carbazole-7,9'-xanthene]
CID 129133149
2-([1]Benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300038
5-(4-Dibenzofuran-4-ylphenyl)-7-(4-naphthalen-2-ylphenyl)indolo[2,3-b]carbazole
CID 134222269
2-(7,7-Dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223314
10-(7,7-Dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-(4-fluoranthen-3-ylphenyl)-[1]benzofuro[2,3-b]carbazole
CID 134223315
10-(7,7-Dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-(2-phenylphenyl)-[1]benzofuro[2,3-b]carbazole
CID 134223316
10-(7,7-Dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-(3-fluoranthen-3-ylphenyl)-[1]benzofuro[2,3-b]carbazole
CID 134223317
10-(7,7-Dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-(3-phenylphenyl)-[1]benzofuro[2,3-b]carbazole
CID 134223318
10-(7,7-Dimethyl-5-naphthalen-1-ylindeno[2,1-b]carbazol-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223324
7-(4-Dibenzofuran-2-ylphenyl)-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223331

Frequently Asked Questions

What is the IUPAC name of acetonitrile;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 acetonitrile;3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate (CID 139177242) is acetonitrile;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 acetonitrile;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 acetonitrile;3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate is CC#N.Cc1ccc2c3c(c(C(=O)OCCCC4(C)c5cc(-n6c7ccccc7c7ccccc76)ccc5-c5ccc(-n6c7ccccc7c7ccccc76)cc54)cc2c1)C=CC(c1ccccc1)(c1ccccc1)O3.
What is the InChIKey of acetonitrile;3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate?
The InChIKey is JKENXTDHKIBMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50N2O3.C2H3N/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;1-2-3/h3-16,18-36,38,40-43H,17,37,39H2,1-2H3;1H3.
What are the key properties of acetonitrile;3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 8-methyl-2,2-diphenylbenzo[h]chromene-5-carboxylate?
acetonitrile;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 984.21 g/mol, XLogP of 17.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;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 139177242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).