3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole

C48H56N2 — CID 86070330

IUPAC3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole
SMILESCCCCCCn1c2ccccc2c2cc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5ccccn5)ccc3-4)ccc21
InChIInChI=1S/C48H56N2/c1-4-7-10-16-29-48(30-17-11-8-5-2)43-34-37(23-26-39(43)40-27-24-38(35-44(40)48)45-21-15-18-31-49-45)36-25-28-47-42(33-36)41-20-13-14-22-46(41)50(47)32-19-12-9-6-3/h13-15,18,20-28,31,33-35H,4-12,16-17,19,29-30,32H2,1-3H3
InChIKeyGFZQGNFBSBBMDK-UHFFFAOYSA-N
MW660.99 g/mol
LogP14.31
Rot. Bonds17

About 3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole

3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole (PubChem CID 86070330) has the molecular formula C48H56N2 and a molecular weight of 660.99 g/mol. Its IUPAC name is 3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole.

Molecular Properties

Compound Name3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole
PubChem CID86070330
Molecular FormulaC48H56N2
Molecular Weight660.99 g/mol
Exact Mass660.44
IUPAC Name3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole
SMILESCCCCCCn1c2ccccc2c2cc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5ccccn5)ccc3-4)ccc21
InChIInChI=1S/C48H56N2/c1-4-7-10-16-29-48(30-17-11-8-5-2)43-34-37(23-26-39(43)40-27-24-38(35-44(40)48)45-21-15-18-31-49-45)36-25-28-47-42(33-36)41-20-13-14-22-46(41)50(47)32-19-12-9-6-3/h13-15,18,20-28,31,33-35H,4-12,16-17,19,29-30,32H2,1-3H3
InChIKeyGFZQGNFBSBBMDK-UHFFFAOYSA-N
XLogP14.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.99
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole?
The IUPAC name of 3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole (CID 86070330) is 3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole.
What is the SMILES notation for 3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole?
The canonical SMILES for 3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole is CCCCCCn1c2ccccc2c2cc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5ccccn5)ccc3-4)ccc21.
What is the InChIKey of 3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole?
The InChIKey is GFZQGNFBSBBMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N2/c1-4-7-10-16-29-48(30-17-11-8-5-2)43-34-37(23-26-39(43)40-27-24-38(35-44(40)48)45-21-15-18-31-49-45)36-25-28-47-42(33-36)41-20-13-14-22-46(41)50(47)32-19-12-9-6-3/h13-15,18,20-28,31,33-35H,4-12,16-17,19,29-30,32H2,1-3H3.
What are the key properties of 3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole?
3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole has a molecular weight of 660.99 g/mol, XLogP of 14.31, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole is sourced from PubChem (CID 86070330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).