9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine

C48H38N2S — CID 89365140

IUPAC9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine
SMILESCCCCSn1c2ccccc2c2cc(N(c3ccccc3)c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)ccc21
InChIInChI=1S/C48H38N2S/c1-2-3-32-51-50-45-25-15-14-20-39(45)44-33-38(30-31-46(44)50)49(36-18-8-5-9-19-36)37-28-26-35(27-29-37)48-42-23-12-10-21-40(42)47(34-16-6-4-7-17-34)41-22-11-13-24-43(41)48/h4-31,33H,2-3,32H2,1H3
InChIKeyLNMOYCNBHBDVSE-UHFFFAOYSA-N
MW674.91 g/mol
LogP14.20
Rot. Bonds9

About 9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine

9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine (PubChem CID 89365140) has the molecular formula C48H38N2S and a molecular weight of 674.91 g/mol. Its IUPAC name is 9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine.

Molecular Properties

Compound Name9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine
PubChem CID89365140
Molecular FormulaC48H38N2S
Molecular Weight674.91 g/mol
Exact Mass674.28
IUPAC Name9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine
SMILESCCCCSn1c2ccccc2c2cc(N(c3ccccc3)c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)ccc21
InChIInChI=1S/C48H38N2S/c1-2-3-32-51-50-45-25-15-14-20-39(45)44-33-38(30-31-46(44)50)49(36-18-8-5-9-19-36)37-28-26-35(27-29-37)48-42-23-12-10-21-40(42)47(34-16-6-4-7-17-34)41-22-11-13-24-43(41)48/h4-31,33H,2-3,32H2,1H3
InChIKeyLNMOYCNBHBDVSE-UHFFFAOYSA-N
XLogP14.20
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine?
The IUPAC name of 9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine (CID 89365140) is 9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine.
What is the SMILES notation for 9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine?
The canonical SMILES for 9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine is CCCCSn1c2ccccc2c2cc(N(c3ccccc3)c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)ccc21.
What is the InChIKey of 9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine?
The InChIKey is LNMOYCNBHBDVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2S/c1-2-3-32-51-50-45-25-15-14-20-39(45)44-33-38(30-31-46(44)50)49(36-18-8-5-9-19-36)37-28-26-35(27-29-37)48-42-23-12-10-21-40(42)47(34-16-6-4-7-17-34)41-22-11-13-24-43(41)48/h4-31,33H,2-3,32H2,1H3.
What are the key properties of 9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine?
9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine has a molecular weight of 674.91 g/mol, XLogP of 14.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butylsulfanyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine is sourced from PubChem (CID 89365140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).