N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine

C48H29NOS — CID 172508784

IUPACN-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine
SMILESc1ccc(N(c2ccc3sc4cccc(-c5ccc6c(ccc7ccccc76)c5)c4c3c2)c2ccc3oc4ccc5ccccc5c4c3c2)cc1
InChIInChI=1S/C48H29NOS/c1-2-11-34(12-3-1)49(35-21-25-43-41(28-35)47-39-14-7-5-10-31(39)20-24-44(47)50-43)36-22-26-45-42(29-36)48-40(15-8-16-46(48)51-45)33-19-23-38-32(27-33)18-17-30-9-4-6-13-37(30)38/h1-29H
InChIKeyOCEDICSWYJSYAL-UHFFFAOYSA-N
MW667.83 g/mol
LogP14.55
Rot. Bonds4

About N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine

N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine (PubChem CID 172508784) has the molecular formula C48H29NOS and a molecular weight of 667.83 g/mol. Its IUPAC name is N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine.

Molecular Properties

Compound NameN-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine
PubChem CID172508784
Molecular FormulaC48H29NOS
Molecular Weight667.83 g/mol
Exact Mass667.20
IUPAC NameN-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine
SMILESc1ccc(N(c2ccc3sc4cccc(-c5ccc6c(ccc7ccccc76)c5)c4c3c2)c2ccc3oc4ccc5ccccc5c4c3c2)cc1
InChIInChI=1S/C48H29NOS/c1-2-11-34(12-3-1)49(35-21-25-43-41(28-35)47-39-14-7-5-10-31(39)20-24-44(47)50-43)36-22-26-45-42(29-36)48-40(15-8-16-46(48)51-45)33-19-23-38-32(27-33)18-17-30-9-4-6-13-37(30)38/h1-29H
InChIKeyOCEDICSWYJSYAL-UHFFFAOYSA-N
XLogP14.55
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 514.55
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-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-(4-phenylphenyl)dibenzofuran-2-amine
CID 172508758
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine
CID 172508771
N-(9-naphtho[2,1-b][1]benzofuran-9-yldibenzofuran-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine
CID 170001218
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine
CID 164992674
8-N,8-N-dinaphthalen-2-yl-2-N-naphtho[2,1-b][1]benzofuran-10-yl-2-N-phenyldibenzothiophene-2,8-diamine
CID 170044237
N-dibenzothiophen-2-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)dibenzothiophen-2-amine
CID 170032426
N-(4-ethenylphenyl)-N-naphthalen-2-yl-9-phenanthren-2-yldibenzothiophen-2-amine
CID 172508783
N-(3-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 168807527
N-[3-(17,17-diphenyl-9-thia-17-silahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-19-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-10-amine
CID 153300607
9-phenanthren-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 172508788
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977

Frequently Asked Questions

What is the IUPAC name of N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine?
The IUPAC name of N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine (CID 172508784) is N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine.
What is the SMILES notation for N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine?
The canonical SMILES for N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine is c1ccc(N(c2ccc3sc4cccc(-c5ccc6c(ccc7ccccc76)c5)c4c3c2)c2ccc3oc4ccc5ccccc5c4c3c2)cc1.
What is the InChIKey of N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine?
The InChIKey is OCEDICSWYJSYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NOS/c1-2-11-34(12-3-1)49(35-21-25-43-41(28-35)47-39-14-7-5-10-31(39)20-24-44(47)50-43)36-22-26-45-42(29-36)48-40(15-8-16-46(48)51-45)33-19-23-38-32(27-33)18-17-30-9-4-6-13-37(30)38/h1-29H.
What are the key properties of N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine?
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine has a molecular weight of 667.83 g/mol, XLogP of 14.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine is sourced from PubChem (CID 172508784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).