3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole

C45H55N — CID 174775748

IUPAC3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole
SMILESC=C(c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1ccccc1-2)c1ccc2c(c1)c1ccccc1n2CCCCCC
InChIInChI=1S/C45H55N/c1-5-8-11-18-29-45(30-19-12-9-6-2)41-23-16-14-21-37(41)38-27-25-36(33-42(38)45)34(4)35-26-28-44-40(32-35)39-22-15-17-24-43(39)46(44)31-20-13-10-7-3/h14-17,21-28,32-33H,4-13,18-20,29-31H2,1-3H3
InChIKeyQAZYZSPERCWDTG-UHFFFAOYSA-N
MW609.94 g/mol
LogP13.64
Rot. Bonds17

About 3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole

3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole (PubChem CID 174775748) has the molecular formula C45H55N and a molecular weight of 609.94 g/mol. Its IUPAC name is 3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole.

Molecular Properties

Compound Name3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole
PubChem CID174775748
Molecular FormulaC45H55N
Molecular Weight609.94 g/mol
Exact Mass609.43
IUPAC Name3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole
SMILESC=C(c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1ccccc1-2)c1ccc2c(c1)c1ccccc1n2CCCCCC
InChIInChI=1S/C45H55N/c1-5-8-11-18-29-45(30-19-12-9-6-2)41-23-16-14-21-37(41)38-27-25-36(33-42(38)45)34(4)35-26-28-44-40(32-35)39-22-15-17-24-43(39)46(44)31-20-13-10-7-3/h14-17,21-28,32-33H,4-13,18-20,29-31H2,1-3H3
InChIKeyQAZYZSPERCWDTG-UHFFFAOYSA-N
XLogP13.64
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.94
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole?
The IUPAC name of 3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole (CID 174775748) is 3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole.
What is the SMILES notation for 3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole?
The canonical SMILES for 3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole is C=C(c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1ccccc1-2)c1ccc2c(c1)c1ccccc1n2CCCCCC.
What is the InChIKey of 3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole?
The InChIKey is QAZYZSPERCWDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N/c1-5-8-11-18-29-45(30-19-12-9-6-2)41-23-16-14-21-37(41)38-27-25-36(33-42(38)45)34(4)35-26-28-44-40(32-35)39-22-15-17-24-43(39)46(44)31-20-13-10-7-3/h14-17,21-28,32-33H,4-13,18-20,29-31H2,1-3H3.
What are the key properties of 3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole?
3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole has a molecular weight of 609.94 g/mol, XLogP of 13.64, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole is sourced from PubChem (CID 174775748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).