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

C48H30N2S — CID 170138584

IUPACN-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
SMILESc1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc5ccc6c7ccccc7ccc6c5c4)cc32)cc1
InChIInChI=1S/C48H30N2S/c1-2-11-33(12-3-1)50-45-16-8-6-14-40(45)41-26-22-35(29-46(41)50)49(36-23-27-43-42-15-7-9-17-47(42)51-48(43)30-36)34-21-18-32-20-24-38-37-13-5-4-10-31(37)19-25-39(38)44(32)28-34/h1-30H
InChIKeyOMVQKWMHNALWLO-UHFFFAOYSA-N
MW666.85 g/mol
LogP14.08
Rot. Bonds4

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

N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine (PubChem CID 170138584) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine.

Molecular Properties

Compound NameN-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
PubChem CID170138584
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC NameN-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
SMILESc1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc5ccc6c7ccccc7ccc6c5c4)cc32)cc1
InChIInChI=1S/C48H30N2S/c1-2-11-33(12-3-1)50-45-16-8-6-14-40(45)41-26-22-35(29-46(41)50)49(36-23-27-43-42-15-7-9-17-47(42)51-48(43)30-36)34-21-18-32-20-24-38-37-13-5-4-10-31(37)19-25-39(38)44(32)28-34/h1-30H
InChIKeyOMVQKWMHNALWLO-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-3-yl-9-phenylcarbazol-2-amine
CID 170138992
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-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-3-yl-9-phenylcarbazol-3-amine
CID 168809750
N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine
CID 170138626
N-dibenzothiophen-3-yl-N-naphtho[2,1-b][1]benzofuran-3-yl-9-phenylcarbazol-2-amine
CID 170033935
N-dibenzothiophen-3-yl-7-phenyl-N-(4-phenylphenyl)benzo[c]carbazol-10-amine
CID 166847666
6-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-phenanthren-3-yl-9-phenylcarbazol-2-amine
CID 137493834
3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzothiophen-3-yl)-5-phenylbenzo[b]carbazole-3,8-diamine
CID 139573298
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-9-yl-9-phenylcarbazol-2-amine
CID 170042535
10-N-dibenzothiophen-3-yl-3-N,3-N,10-N,15-tetraphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
CID 90125614
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 155396635

Frequently Asked Questions

What is the IUPAC name of N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine?
The IUPAC name of N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine (CID 170138584) is N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine.
What is the SMILES notation for N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine?
The canonical SMILES for N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine is c1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc5ccc6c7ccccc7ccc6c5c4)cc32)cc1.
What is the InChIKey of N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine?
The InChIKey is OMVQKWMHNALWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-11-33(12-3-1)50-45-16-8-6-14-40(45)41-26-22-35(29-46(41)50)49(36-23-27-43-42-15-7-9-17-47(42)51-48(43)30-36)34-21-18-32-20-24-38-37-13-5-4-10-31(37)19-25-39(38)44(32)28-34/h1-30H.
What are the key properties of N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine?
N-chrysen-3-yl-N-dibenzothiophen-3-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-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine is sourced from PubChem (CID 170138584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).