N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine

C44H29NS — CID 172508783

IUPACN-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine
SMILESC=Cc1ccc(N(c2ccc3ccccc3c2)c2ccc3sc4cccc(-c5ccc6c(ccc7ccccc76)c5)c4c3c2)cc1
InChIInChI=1S/C44H29NS/c1-2-29-14-20-35(21-15-29)45(36-22-18-30-8-3-4-10-32(30)27-36)37-23-25-42-41(28-37)44-40(12-7-13-43(44)46-42)34-19-24-39-33(26-34)17-16-31-9-5-6-11-38(31)39/h2-28H,1H2
InChIKeyAUSBVJAAHQDAMH-UHFFFAOYSA-N
MW603.79 g/mol
LogP13.29
Rot. Bonds5

About N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine

N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine (PubChem CID 172508783) has the molecular formula C44H29NS and a molecular weight of 603.79 g/mol. Its IUPAC name is N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine
PubChem CID172508783
Molecular FormulaC44H29NS
Molecular Weight603.79 g/mol
Exact Mass603.20
IUPAC NameN-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine
SMILESC=Cc1ccc(N(c2ccc3ccccc3c2)c2ccc3sc4cccc(-c5ccc6c(ccc7ccccc76)c5)c4c3c2)cc1
InChIInChI=1S/C44H29NS/c1-2-29-14-20-35(21-15-29)45(36-22-18-30-8-3-4-10-32(30)27-36)37-23-25-42-41(28-37)44-40(12-7-13-43(44)46-42)34-19-24-39-33(26-34)17-16-31-9-5-6-11-38(31)39/h2-28H,1H2
InChIKeyAUSBVJAAHQDAMH-UHFFFAOYSA-N
XLogP13.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 513.29
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-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine
CID 172508784
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 172508758
N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 172508899
N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-2-amine
CID 166055525
N-naphtho[2,1-b][1]benzothiol-10-yl-9-phenanthren-2-yl-N-phenyldibenzofuran-2-amine
CID 172508793
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine
CID 172508771
N-(3-dibenzothiophen-1-ylphenyl)-3-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767282
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol
CID 145242767
9-naphthalen-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzothiophen-2-amine;9-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-phenyldibenzothiophen-2-amine;9-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-phenyldibenzothiophen-2-amine;9-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-(2-phenylphenyl)dibenzothiophen-2-amine
CID 167680897
N-(3-naphthalen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-9-(2-phenylphenyl)dibenzothiophen-2-amine
CID 176630528
N-(4-naphthalen-2-ylphenyl)-N-phenyl-9-(4-phenylnaphthalen-1-yl)dibenzothiophen-2-amine
CID 166055489
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373

Frequently Asked Questions

What is the IUPAC name of N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine?
The IUPAC name of N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine (CID 172508783) is N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine.
What is the SMILES notation for N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine?
The canonical SMILES for N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine is C=Cc1ccc(N(c2ccc3ccccc3c2)c2ccc3sc4cccc(-c5ccc6c(ccc7ccccc76)c5)c4c3c2)cc1.
What is the InChIKey of N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine?
The InChIKey is AUSBVJAAHQDAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NS/c1-2-29-14-20-35(21-15-29)45(36-22-18-30-8-3-4-10-32(30)27-36)37-23-25-42-41(28-37)44-40(12-7-13-43(44)46-42)34-19-24-39-33(26-34)17-16-31-9-5-6-11-38(31)39/h2-28H,1H2.
What are the key properties of N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine?
N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine has a molecular weight of 603.79 g/mol, XLogP of 13.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine is sourced from PubChem (CID 172508783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).