9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole

C42H27F2N3 — CID 163660190

IUPAC9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole
SMILESFc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4cc(F)ccc43)ccc1n2C1=CCCC=C1
InChIInChI=1S/C42H27F2N3/c43-26-14-18-39-33(22-26)31-10-4-6-12-37(31)46(39)29-16-20-41-35(24-29)36-25-30(17-21-42(36)45(41)28-8-2-1-3-9-28)47-38-13-7-5-11-32(38)34-23-27(44)15-19-40(34)47/h2,4-25H,1,3H2
InChIKeyITSXAIBEJXCGAZ-UHFFFAOYSA-N
MW611.70 g/mol
LogP11.46
Rot. Bonds3

About 9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole

9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole (PubChem CID 163660190) has the molecular formula C42H27F2N3 and a molecular weight of 611.70 g/mol. Its IUPAC name is 9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole.

Molecular Properties

Compound Name9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole
PubChem CID163660190
Molecular FormulaC42H27F2N3
Molecular Weight611.70 g/mol
Exact Mass611.22
IUPAC Name9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole
SMILESFc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4cc(F)ccc43)ccc1n2C1=CCCC=C1
InChIInChI=1S/C42H27F2N3/c43-26-14-18-39-33(22-26)31-10-4-6-12-37(31)46(39)29-16-20-41-35(24-29)36-25-30(17-21-42(36)45(41)28-8-2-1-3-9-28)47-38-13-7-5-11-32(38)34-23-27(44)15-19-40(34)47/h2,4-25H,1,3H2
InChIKeyITSXAIBEJXCGAZ-UHFFFAOYSA-N
XLogP11.46
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole?
The IUPAC name of 9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole (CID 163660190) is 9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole.
What is the SMILES notation for 9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole?
The canonical SMILES for 9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole is Fc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4cc(F)ccc43)ccc1n2C1=CCCC=C1.
What is the InChIKey of 9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole?
The InChIKey is ITSXAIBEJXCGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27F2N3/c43-26-14-18-39-33(22-26)31-10-4-6-12-37(31)46(39)29-16-20-41-35(24-29)36-25-30(17-21-42(36)45(41)28-8-2-1-3-9-28)47-38-13-7-5-11-32(38)34-23-27(44)15-19-40(34)47/h2,4-25H,1,3H2.
What are the key properties of 9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole?
9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole has a molecular weight of 611.70 g/mol, XLogP of 11.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,5-dien-1-yl-3,6-bis(3-fluorocarbazol-9-yl)carbazole is sourced from PubChem (CID 163660190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).