N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine

C48H30N2S — CID 170138393

IUPACN-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine
SMILESc1ccc(-n2c3ccccc3c3cccc(N(c4ccc5c(c4)sc4ccccc45)c4cc5c6ccccc6ccc5c5ccccc45)c32)cc1
InChIInChI=1S/C48H30N2S/c1-2-14-32(15-3-1)50-43-22-10-8-19-38(43)41-21-12-23-44(48(41)50)49(33-26-28-40-39-20-9-11-24-46(39)51-47(40)29-33)45-30-42-34-16-5-4-13-31(34)25-27-36(42)35-17-6-7-18-37(35)45/h1-30H
InChIKeyVBXLZVDBDOSWKA-UHFFFAOYSA-N
MW666.85 g/mol
LogP14.08
Rot. Bonds4

About N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine

N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine (PubChem CID 170138393) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine.

Molecular Properties

Compound NameN-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine
PubChem CID170138393
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC NameN-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine
SMILESc1ccc(-n2c3ccccc3c3cccc(N(c4ccc5c(c4)sc4ccccc45)c4cc5c6ccccc6ccc5c5ccccc45)c32)cc1
InChIInChI=1S/C48H30N2S/c1-2-14-32(15-3-1)50-43-22-10-8-19-38(43)41-21-12-23-44(48(41)50)49(33-26-28-40-39-20-9-11-24-46(39)51-47(40)29-33)45-30-42-34-16-5-4-13-31(34)25-27-36(42)35-17-6-7-18-37(35)45/h1-30H
InChIKeyVBXLZVDBDOSWKA-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-benzo[c]phenanthren-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine
CID 167181846
N-chrysen-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138992
N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138584
N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
CID 170139043
N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine
CID 165018237
N-naphtho[2,1-b][1]benzothiol-2-yl-9-phenyl-N-(2-phenylphenyl)carbazol-1-amine
CID 170041577
N-naphthalen-1-yl-N-[3-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine
CID 129085135
N-chrysen-3-yl-9-phenyl-N-(2-phenylphenyl)carbazol-1-amine
CID 170138552
N-naphthalen-1-yl-N-[3-[3-(9-phenylcarbazol-2-yl)phenyl]phenyl]dibenzothiophen-3-amine
CID 129085119
N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-8-amine
CID 166997186
N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine
CID 163902647
N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine
CID 170138626

Frequently Asked Questions

What is the IUPAC name of N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine?
The IUPAC name of N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine (CID 170138393) is N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine.
What is the SMILES notation for N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine?
The canonical SMILES for N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine is c1ccc(-n2c3ccccc3c3cccc(N(c4ccc5c(c4)sc4ccccc45)c4cc5c6ccccc6ccc5c5ccccc45)c32)cc1.
What is the InChIKey of N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine?
The InChIKey is VBXLZVDBDOSWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-14-32(15-3-1)50-43-22-10-8-19-38(43)41-21-12-23-44(48(41)50)49(33-26-28-40-39-20-9-11-24-46(39)51-47(40)29-33)45-30-42-34-16-5-4-13-31(34)25-27-36(42)35-17-6-7-18-37(35)45/h1-30H.
What are the key properties of N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine?
N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-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-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine is sourced from PubChem (CID 170138393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).