9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole

C75H50N4 — CID 144844199

IUPAC9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole
SMILESC#C/C=C\C1=C(C)C2(c3cc(-n4c5ccccc5c5ccccc54)ccc31)c1cc(-n3c4ccccc4c4ccccc43)ccc1-c1ccc(-n3c4ccccc4c4ccccc43)cc12.Cc1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C62H39N3.C13H11N/c1-3-4-17-43-39(2)62(53-36-40(30-33-44(43)53)63-56-24-11-5-18-47(56)48-19-6-12-25-57(48)63)54-37-41(64-58-26-13-7-20-49(58)50-21-8-14-27-59(50)64)31-34-45(54)46-35-32-42(38-55(46)62)65-60-28-15-9-22-51(60)52-23-10-16-29-61(52)65;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h1,4-38H,2H3;2-8,14H,1H3/b17-4-;
InChIKeyFUJLUGDISFRWRQ-JEDQHDOISA-N
MW1007.25 g/mol
LogP18.90
Rot. Bonds4

About 9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole

9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole (PubChem CID 144844199) has the molecular formula C75H50N4 and a molecular weight of 1007.25 g/mol. Its IUPAC name is 9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole.

Molecular Properties

Compound Name9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole
PubChem CID144844199
Molecular FormulaC75H50N4
Molecular Weight1007.25 g/mol
Exact Mass1006.40
IUPAC Name9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole
SMILESC#C/C=C\C1=C(C)C2(c3cc(-n4c5ccccc5c5ccccc54)ccc31)c1cc(-n3c4ccccc4c4ccccc43)ccc1-c1ccc(-n3c4ccccc4c4ccccc43)cc12.Cc1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C62H39N3.C13H11N/c1-3-4-17-43-39(2)62(53-36-40(30-33-44(43)53)63-56-24-11-5-18-47(56)48-19-6-12-25-57(48)63)54-37-41(64-58-26-13-7-20-49(58)50-21-8-14-27-59(50)64)31-34-45(54)46-35-32-42(38-55(46)62)65-60-28-15-9-22-51(60)52-23-10-16-29-61(52)65;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h1,4-38H,2H3;2-8,14H,1H3/b17-4-;
InChIKeyFUJLUGDISFRWRQ-JEDQHDOISA-N
XLogP18.90
TPSA30.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.25
LogP ≤ 518.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-carbazol-9-yl-7-methyl-9H-carbazole
CID 155179802
9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole
CID 166716137
ethane;3-methyl-9H-carbazole;9-(3-methylphenyl)carbazole
CID 167454384
3-carbazol-9-yl-9-[9-[9-[9-[9-[9-(9H-carbazol-3-yl)carbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25208834
9-[9,9-dimethyl-7-(3-methylcarbazol-9-yl)fluoren-2-yl]-3-methylcarbazole
CID 86066589
9-(4-carbazol-9-ylphenyl)-3-[9-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-2,7-dimethylfluoren-9-yl]carbazole
CID 58412014
5-(9H-carbazol-2-yl)-7-(9,9-dimethylfluoren-2-yl)benzo[c]carbazole
CID 90269763
5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-7H-indolo[2,3-b]carbazole
CID 167267797
7,7-dimethyl-5-(7,9,9-trimethylfluoren-2-yl)indeno[2,1-b]carbazole
CID 118214461
CID 163750007
CID 163750007
9-(9H-carbazol-2-yl)-2-phenylcarbazole
CID 170086059
9-[7'-carbazol-9-yl-1,4-bis[(E)-2-carbazol-9-ylprop-1-enyl]-2,3-dimethylspiro[cyclopenta-1,3-diene-5,9'-fluorene]-2'-yl]carbazole
CID 145024547

Frequently Asked Questions

What is the IUPAC name of 9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole?
The IUPAC name of 9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole (CID 144844199) is 9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole.
What is the SMILES notation for 9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole?
The canonical SMILES for 9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole is C#C/C=C\C1=C(C)C2(c3cc(-n4c5ccccc5c5ccccc54)ccc31)c1cc(-n3c4ccccc4c4ccccc43)ccc1-c1ccc(-n3c4ccccc4c4ccccc43)cc12.Cc1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole?
The InChIKey is FUJLUGDISFRWRQ-JEDQHDOISA-N. The full InChI is InChI=1S/C62H39N3.C13H11N/c1-3-4-17-43-39(2)62(53-36-40(30-33-44(43)53)63-56-24-11-5-18-47(56)48-19-6-12-25-57(48)63)54-37-41(64-58-26-13-7-20-49(58)50-21-8-14-27-59(50)64)31-34-45(54)46-35-32-42(38-55(46)62)65-60-28-15-9-22-51(60)52-23-10-16-29-61(52)65;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h1,4-38H,2H3;2-8,14H,1H3/b17-4-;.
What are the key properties of 9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole?
9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole has a molecular weight of 1007.25 g/mol, XLogP of 18.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole is sourced from PubChem (CID 144844199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).