6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine

C38H31FN2 — CID 174666214

IUPAC6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine
SMILESFc1ccc2c(c1)C1=CC(NC3(C=Cc4ccccc4)CCCc4c3ccc3c5c(ccc43)C=CCC5)=CCC1=N2
InChIInChI=1S/C38H31FN2/c39-27-13-18-36-33(23-27)34-24-28(14-19-37(34)40-36)41-38(22-20-25-7-2-1-3-8-25)21-6-11-32-31-15-12-26-9-4-5-10-29(26)30(31)16-17-35(32)38/h1-4,7-9,12-18,20,22-24,41H,5-6,10-11,19,21H2
InChIKeyXXYMVJKEEUOHKK-UHFFFAOYSA-N
MW534.68 g/mol
LogP9.23
Rot. Bonds4

About 6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine

6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine (PubChem CID 174666214) has the molecular formula C38H31FN2 and a molecular weight of 534.68 g/mol. Its IUPAC name is 6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine.

Molecular Properties

Compound Name6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine
PubChem CID174666214
Molecular FormulaC38H31FN2
Molecular Weight534.68 g/mol
Exact Mass534.25
IUPAC Name6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine
SMILESFc1ccc2c(c1)C1=CC(NC3(C=Cc4ccccc4)CCCc4c3ccc3c5c(ccc43)C=CCC5)=CCC1=N2
InChIInChI=1S/C38H31FN2/c39-27-13-18-36-33(23-27)34-24-28(14-19-37(34)40-36)41-38(22-20-25-7-2-1-3-8-25)21-6-11-32-31-15-12-26-9-4-5-10-29(26)30(31)16-17-35(32)38/h1-4,7-9,12-18,20,22-24,41H,5-6,10-11,19,21H2
InChIKeyXXYMVJKEEUOHKK-UHFFFAOYSA-N
XLogP9.23
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine?
The IUPAC name of 6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine (CID 174666214) is 6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine.
What is the SMILES notation for 6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine?
The canonical SMILES for 6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine is Fc1ccc2c(c1)C1=CC(NC3(C=Cc4ccccc4)CCCc4c3ccc3c5c(ccc43)C=CCC5)=CCC1=N2.
What is the InChIKey of 6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine?
The InChIKey is XXYMVJKEEUOHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FN2/c39-27-13-18-36-33(23-27)34-24-28(14-19-37(34)40-36)41-38(22-20-25-7-2-1-3-8-25)21-6-11-32-31-15-12-26-9-4-5-10-29(26)30(31)16-17-35(32)38/h1-4,7-9,12-18,20,22-24,41H,5-6,10-11,19,21H2.
What are the key properties of 6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine?
6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine has a molecular weight of 534.68 g/mol, XLogP of 9.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[1-(2-phenylethenyl)-3,4,9,10-tetrahydro-2H-chrysen-1-yl]-1H-carbazol-3-amine is sourced from PubChem (CID 174666214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).