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

C48H30N2S — CID 170138626

IUPACN-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine
SMILESc1ccc(-n2c3ccccc3c3cc(N(c4ccc5ccc6c7ccccc7ccc6c5c4)c4cccc5sc6ccccc6c45)ccc32)cc1
InChIInChI=1S/C48H30N2S/c1-2-12-33(13-3-1)50-43-17-8-6-15-39(43)42-30-35(25-28-44(42)50)49(45-18-10-20-47-48(45)40-16-7-9-19-46(40)51-47)34-24-21-32-23-26-37-36-14-5-4-11-31(36)22-27-38(37)41(32)29-34/h1-30H
InChIKeyFVKFTFYFBVMBQY-UHFFFAOYSA-N
MW666.85 g/mol
LogP14.08
Rot. Bonds4

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

N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine (PubChem CID 170138626) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine.

Molecular Properties

Compound NameN-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine
PubChem CID170138626
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC NameN-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine
SMILESc1ccc(-n2c3ccccc3c3cc(N(c4ccc5ccc6c7ccccc7ccc6c5c4)c4cccc5sc6ccccc6c45)ccc32)cc1
InChIInChI=1S/C48H30N2S/c1-2-12-33(13-3-1)50-43-17-8-6-15-39(43)42-30-35(25-28-44(42)50)49(45-18-10-20-47-48(45)40-16-7-9-19-46(40)51-47)34-24-21-32-23-26-37-36-14-5-4-11-31(36)22-27-38(37)41(32)29-34/h1-30H
InChIKeyFVKFTFYFBVMBQY-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-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
CID 170139043
N-dibenzofuran-1-yl-N-naphtho[2,1-b][1]benzothiol-2-yl-9-phenylcarbazol-3-amine
CID 170041496
N-chrysen-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138992
N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine
CID 170139006
4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 170410319
6-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-phenanthren-3-yl-9-phenylcarbazol-2-amine
CID 137493834
N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138584
N-dibenzothiophen-1-yl-N-(2-naphtho[1,2-b][1]benzothiol-7-yl-3-phenylphenyl)-9-phenylcarbazol-3-amine
CID 170666257
N-dibenzothiophen-1-yl-5-phenyl-N-(4-phenylphenyl)benzo[b]carbazol-2-amine
CID 163581433
N-dibenzothiophen-1-yl-9-phenyl-N-(9-phenylcarbazol-4-yl)carbazol-2-amine
CID 170286393
N-dibenzothiophen-1-yl-9-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]carbazol-3-amine
CID 170298457
N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-8-amine
CID 166997186

Frequently Asked Questions

What is the IUPAC name of N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine?
The IUPAC name of N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine (CID 170138626) is N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine.
What is the SMILES notation for N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine?
The canonical SMILES for N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine is c1ccc(-n2c3ccccc3c3cc(N(c4ccc5ccc6c7ccccc7ccc6c5c4)c4cccc5sc6ccccc6c45)ccc32)cc1.
What is the InChIKey of N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine?
The InChIKey is FVKFTFYFBVMBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-12-33(13-3-1)50-43-17-8-6-15-39(43)42-30-35(25-28-44(42)50)49(45-18-10-20-47-48(45)40-16-7-9-19-46(40)51-47)34-24-21-32-23-26-37-36-14-5-4-11-31(36)22-27-38(37)41(32)29-34/h1-30H.
What are the key properties of N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine?
N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-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-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine is sourced from PubChem (CID 170138626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).