4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile

C47H37N3 — CID 145096345

IUPAC4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
SMILESCCC(C)c1ccc2c(c1)c1cc(C(C)CC)ccc1n2-c1cccc2c1-c1ccccc1C21c2cc(C#N)ccc2-c2ccc(C#N)cc21
InChIInChI=1S/C47H37N3/c1-5-28(3)32-16-20-43-37(24-32)38-25-33(29(4)6-2)17-21-44(38)50(43)45-13-9-12-40-46(45)36-10-7-8-11-39(36)47(40)41-22-30(26-48)14-18-34(41)35-19-15-31(27-49)23-42(35)47/h7-25,28-29H,5-6H2,1-4H3
InChIKeyJDWQPQGTERMCRN-UHFFFAOYSA-N
MW643.83 g/mol
LogP11.90
Rot. Bonds5

About 4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile

4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile (PubChem CID 145096345) has the molecular formula C47H37N3 and a molecular weight of 643.83 g/mol. Its IUPAC name is 4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile.

Molecular Properties

Compound Name4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
PubChem CID145096345
Molecular FormulaC47H37N3
Molecular Weight643.83 g/mol
Exact Mass643.30
IUPAC Name4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
SMILESCCC(C)c1ccc2c(c1)c1cc(C(C)CC)ccc1n2-c1cccc2c1-c1ccccc1C21c2cc(C#N)ccc2-c2ccc(C#N)cc21
InChIInChI=1S/C47H37N3/c1-5-28(3)32-16-20-43-37(24-32)38-25-33(29(4)6-2)17-21-44(38)50(43)45-13-9-12-40-46(45)36-10-7-8-11-39(36)47(40)41-22-30(26-48)14-18-34(41)35-19-15-31(27-49)23-42(35)47/h7-25,28-29H,5-6H2,1-4H3
InChIKeyJDWQPQGTERMCRN-UHFFFAOYSA-N
XLogP11.90
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

spiro[1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene-8,9'-fluorene]-2'-carbonitrile
CID 154596064
N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(9,9'-spirobi[fluorene]-4-yl)carbazol-3-yl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 142391304
3-phenyl-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
CID 126538623
9-(2'-phenyl-9,9'-spirobi[fluorene]-4-yl)carbazole
CID 129258967
3-(9,9-dimethylfluoren-2-yl)-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
CID 170015355
15,15-dimethyl-11,19-bis(9,9'-spirobi[fluorene]-4-yl)-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 170015359
9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile
CID 131973890
2'-bromo-9,9'-spirobi[fluorene]-2-carbonitrile
CID 118260232
7'-chloro-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 154935196
6-pentan-2-yl-N,9-diphenyl-N-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-amine
CID 143437963
CID 158608032
CID 158608032
N-[4-[3,6-di(butan-2-yl)carbazol-9-yl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine;N-[4-(3,6-dibutylcarbazol-9-yl)phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine;N-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 159873717

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile?
The IUPAC name of 4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile (CID 145096345) is 4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile.
What is the SMILES notation for 4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile?
The canonical SMILES for 4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile is CCC(C)c1ccc2c(c1)c1cc(C(C)CC)ccc1n2-c1cccc2c1-c1ccccc1C21c2cc(C#N)ccc2-c2ccc(C#N)cc21.
What is the InChIKey of 4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile?
The InChIKey is JDWQPQGTERMCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N3/c1-5-28(3)32-16-20-43-37(24-32)38-25-33(29(4)6-2)17-21-44(38)50(43)45-13-9-12-40-46(45)36-10-7-8-11-39(36)47(40)41-22-30(26-48)14-18-34(41)35-19-15-31(27-49)23-42(35)47/h7-25,28-29H,5-6H2,1-4H3.
What are the key properties of 4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile?
4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile has a molecular weight of 643.83 g/mol, XLogP of 11.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile is sourced from PubChem (CID 145096345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).