N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine

C48H30N2S — CID 170139043

IUPACN-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
SMILESc1ccc(-n2c3ccccc3c3cc(N(c4ccc5sc6ccccc6c5c4)c4cccc5c4ccc4c6ccccc6ccc54)ccc32)cc1
InChIInChI=1S/C48H30N2S/c1-2-12-32(13-3-1)50-45-18-8-6-15-39(45)42-29-33(22-27-46(42)50)49(34-23-28-48-43(30-34)41-16-7-9-20-47(41)51-48)44-19-10-17-36-38-24-21-31-11-4-5-14-35(31)37(38)25-26-40(36)44/h1-30H
InChIKeyQNQBEPZRENPNOF-UHFFFAOYSA-N
MW666.85 g/mol
LogP14.08
Rot. Bonds4

About N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine

N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine (PubChem CID 170139043) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine.

Molecular Properties

Compound NameN-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
PubChem CID170139043
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC NameN-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
SMILESc1ccc(-n2c3ccccc3c3cc(N(c4ccc5sc6ccccc6c5c4)c4cccc5c4ccc4c6ccccc6ccc54)ccc32)cc1
InChIInChI=1S/C48H30N2S/c1-2-12-32(13-3-1)50-45-18-8-6-15-39(45)42-29-33(22-27-46(42)50)49(34-23-28-48-43(30-34)41-16-7-9-20-47(41)51-48)44-19-10-17-36-38-24-21-31-11-4-5-14-35(31)37(38)25-26-40(36)44/h1-30H
InChIKeyQNQBEPZRENPNOF-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-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine
CID 170138626
N-chrysen-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138992
6-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-phenanthren-3-yl-9-phenylcarbazol-2-amine
CID 137493834
4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 170410319
N-[3-(4-carbazol-9-ylphenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-2-amine
CID 163770597
N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
CID 88898950
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-3-yl-9-phenylcarbazol-3-amine
CID 168809750
N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-N-naphthalen-1-yltriphenylen-2-amine
CID 90321241
6-N-[7-(N-naphthalen-1-ylanilino)dibenzothiophen-2-yl]-2-N,2-N,9-triphenyl-6-N-(4-phenylphenyl)carbazole-2,6-diamine
CID 129194367
N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138584
N-(2-dibenzothiophen-3-ylphenyl)-N-naphthalen-1-yl-9-phenylcarbazol-3-amine
CID 167324605
N-dibenzofuran-1-yl-N-naphtho[2,1-b][1]benzothiol-2-yl-9-phenylcarbazol-3-amine
CID 170041496

Frequently Asked Questions

What is the IUPAC name of N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine?
The IUPAC name of N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine (CID 170139043) is N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine.
What is the SMILES notation for N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine?
The canonical SMILES for N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine is c1ccc(-n2c3ccccc3c3cc(N(c4ccc5sc6ccccc6c5c4)c4cccc5c4ccc4c6ccccc6ccc54)ccc32)cc1.
What is the InChIKey of N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine?
The InChIKey is QNQBEPZRENPNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-12-32(13-3-1)50-45-18-8-6-15-39(45)42-29-33(22-27-46(42)50)49(34-23-28-48-43(30-34)41-16-7-9-20-47(41)51-48)44-19-10-17-36-38-24-21-31-11-4-5-14-35(31)37(38)25-26-40(36)44/h1-30H.
What are the key properties of N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine?
N-chrysen-1-yl-N-dibenzothiophen-2-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-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine is sourced from PubChem (CID 170139043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).