N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine

C42H27NS — CID 167183232

IUPACN-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5ccc6ccccc6c5c4c3)c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C42H27NS/c1-2-9-28(10-3-1)29-21-24-33(25-22-29)43(38-14-8-16-40-42(38)36-13-6-7-15-39(36)44-40)34-26-23-31-18-20-32-19-17-30-11-4-5-12-35(30)41(32)37(31)27-34/h1-27H
InChIKeyCEKRMOIPWAPYIK-UHFFFAOYSA-N
MW577.75 g/mol
LogP12.65
Rot. Bonds4

About N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine

N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine (PubChem CID 167183232) has the molecular formula C42H27NS and a molecular weight of 577.75 g/mol. Its IUPAC name is N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
PubChem CID167183232
Molecular FormulaC42H27NS
Molecular Weight577.75 g/mol
Exact Mass577.19
IUPAC NameN-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5ccc6ccccc6c5c4c3)c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C42H27NS/c1-2-9-28(10-3-1)29-21-24-33(25-22-29)43(38-14-8-16-40-42(38)36-13-6-7-15-39(36)44-40)34-26-23-31-18-20-32-19-17-30-11-4-5-12-35(30)41(32)37(31)27-34/h1-27H
InChIKeyCEKRMOIPWAPYIK-UHFFFAOYSA-N
XLogP12.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039707
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 167182895
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-2-amine
CID 167184166
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 170140482
2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159090908
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
CID 167182916
N-phenyl-N-[7-(7-phenylnaphthalen-2-yl)naphthalen-2-yl]dibenzothiophen-1-amine
CID 174255832
N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167324059
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-[4-(8-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-1-amine
CID 154605490
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037

Frequently Asked Questions

What is the IUPAC name of N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The IUPAC name of N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine (CID 167183232) is N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine.
What is the SMILES notation for N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The canonical SMILES for N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine is c1ccc(-c2ccc(N(c3ccc4ccc5ccc6ccccc6c5c4c3)c3cccc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The InChIKey is CEKRMOIPWAPYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NS/c1-2-9-28(10-3-1)29-21-24-33(25-22-29)43(38-14-8-16-40-42(38)36-13-6-7-15-39(36)44-40)34-26-23-31-18-20-32-19-17-30-11-4-5-12-35(30)41(32)37(31)27-34/h1-27H.
What are the key properties of N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine?
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine has a molecular weight of 577.75 g/mol, XLogP of 12.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 167183232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).