N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine

C48H30N2S — CID 170139006

IUPACN-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine
SMILESc1ccc(-n2c3ccccc3c3ccc(N(c4cccc5sc6ccccc6c45)c4cc5ccccc5c5ccc6ccccc6c45)cc32)cc1
InChIInChI=1S/C48H30N2S/c1-2-15-33(16-3-1)49-41-21-10-8-19-37(41)38-28-26-34(30-43(38)49)50(42-22-12-24-46-48(42)40-20-9-11-23-45(40)51-46)44-29-32-14-5-6-17-35(32)39-27-25-31-13-4-7-18-36(31)47(39)44/h1-30H
InChIKeyXVWGFLULGONUOG-UHFFFAOYSA-N
MW666.85 g/mol
LogP14.08
Rot. Bonds4

About N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine

N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine (PubChem CID 170139006) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine.

Molecular Properties

Compound NameN-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine
PubChem CID170139006
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC NameN-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine
SMILESc1ccc(-n2c3ccccc3c3ccc(N(c4cccc5sc6ccccc6c45)c4cc5ccccc5c5ccc6ccccc6c45)cc32)cc1
InChIInChI=1S/C48H30N2S/c1-2-15-33(16-3-1)49-41-21-10-8-19-37(41)38-28-26-34(30-43(38)49)50(42-22-12-24-46-48(42)40-20-9-11-23-45(40)51-46)44-29-32-14-5-6-17-35(32)39-27-25-31-13-4-7-18-36(31)47(39)44/h1-30H
InChIKeyXVWGFLULGONUOG-UHFFFAOYSA-N
XLogP14.08
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-dibenzothiophen-1-yl-9-phenyl-N-(9-phenylcarbazol-4-yl)carbazol-2-amine
CID 170286393
N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine
CID 170138626
4-N-naphtho[2,1-b][1]benzothiol-11-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine
CID 165032934
N-chrysen-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138992
N-dibenzothiophen-4-yl-N-naphtho[2,1-b][1]benzothiol-6-yl-9-phenylcarbazol-2-amine
CID 170042399
N-dibenzothiophen-1-yl-N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-9-phenylcarbazol-2-amine
CID 167357300
N-dibenzofuran-1-yl-N-naphtho[2,1-b][1]benzothiol-2-yl-9-phenylcarbazol-2-amine
CID 170041494
N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138584
N-chrysen-5-yl-N,9-diphenylcarbazol-3-amine
CID 170138928
N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
CID 170139043
N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine
CID 170138393
N-benzo[c]phenanthren-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine
CID 167181846

Frequently Asked Questions

What is the IUPAC name of N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine?
The IUPAC name of N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine (CID 170139006) is N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine.
What is the SMILES notation for N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine?
The canonical SMILES for N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine is c1ccc(-n2c3ccccc3c3ccc(N(c4cccc5sc6ccccc6c45)c4cc5ccccc5c5ccc6ccccc6c45)cc32)cc1.
What is the InChIKey of N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine?
The InChIKey is XVWGFLULGONUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-15-33(16-3-1)49-41-21-10-8-19-37(41)38-28-26-34(30-43(38)49)50(42-22-12-24-46-48(42)40-20-9-11-23-45(40)51-46)44-29-32-14-5-6-17-35(32)39-27-25-31-13-4-7-18-36(31)47(39)44/h1-30H.
What are the key properties of N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine?
N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine has a molecular weight of 666.85 g/mol, XLogP of 14.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine is sourced from PubChem (CID 170139006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).