3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine

C51H34N2OS — CID 170284022

IUPAC3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine
SMILESCc1c(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)ccc2c(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)cc3ccccc3c12
InChIInChI=1S/C51H34N2OS/c1-33-45(52(35-15-4-2-5-16-35)37-25-29-48-44(31-37)40-20-10-12-22-47(40)54-48)28-27-43-46(30-34-14-8-9-19-39(34)51(33)43)53(36-17-6-3-7-18-36)38-24-26-42-41-21-11-13-23-49(41)55-50(42)32-38/h2-32H,1H3
InChIKeyMCANKSHQOUTREG-UHFFFAOYSA-N
MW722.91 g/mol
LogP15.51
Rot. Bonds6

About 3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine

3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine (PubChem CID 170284022) has the molecular formula C51H34N2OS and a molecular weight of 722.91 g/mol. Its IUPAC name is 3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine.

Molecular Properties

Compound Name3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine
PubChem CID170284022
Molecular FormulaC51H34N2OS
Molecular Weight722.91 g/mol
Exact Mass722.24
IUPAC Name3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine
SMILESCc1c(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)ccc2c(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)cc3ccccc3c12
InChIInChI=1S/C51H34N2OS/c1-33-45(52(35-15-4-2-5-16-35)37-25-29-48-44(31-37)40-20-10-12-22-47(40)54-48)28-27-43-46(30-34-14-8-9-19-39(34)51(33)43)53(36-17-6-3-7-18-36)38-24-26-42-41-21-11-13-23-49(41)55-50(42)32-38/h2-32H,1H3
InChIKeyMCANKSHQOUTREG-UHFFFAOYSA-N
XLogP15.51
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.91
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-6-N,10-N-diphenylnaphtho[2,1-b][1]benzofuran-6,10-diamine
CID 167208628
2-N-dibenzofuran-3-yl-10-N-dibenzothiophen-3-yl-2-N,10-N-diphenylphenanthrene-2,10-diamine
CID 170410775
N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzofuran-2-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzofuran-3-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 160677532
1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine
CID 146573630
N-dibenzothiophen-3-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779092
8-N,22-N-di(dibenzofuran-2-yl)-8-N,22-N-diphenyl-11,15,19-trithiaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene-8,22-diamine
CID 170235194
N-dibenzothiophen-3-yl-N-naphtho[2,1-b][1]benzothiol-3-yldibenzofuran-2-amine
CID 170040034
N-naphtho[2,3-b][1]benzothiol-2-yl-N-phenyldibenzofuran-2-amine
CID 164799718
N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-2-amine
CID 90263852
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268
1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58461968
2-N-dibenzofuran-2-yl-2-N-dibenzothiophen-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzofuran-3-yl-2-N-(4-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-(3-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-2-yl-2-N-phenanthren-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159492093

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine?
The IUPAC name of 3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine (CID 170284022) is 3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine.
What is the SMILES notation for 3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine?
The canonical SMILES for 3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine is Cc1c(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)ccc2c(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)cc3ccccc3c12.
What is the InChIKey of 3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine?
The InChIKey is MCANKSHQOUTREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2OS/c1-33-45(52(35-15-4-2-5-16-35)37-25-29-48-44(31-37)40-20-10-12-22-47(40)54-48)28-27-43-46(30-34-14-8-9-19-39(34)51(33)43)53(36-17-6-3-7-18-36)38-24-26-42-41-21-11-13-23-49(41)55-50(42)32-38/h2-32H,1H3.
What are the key properties of 3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine?
3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine has a molecular weight of 722.91 g/mol, XLogP of 15.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-4-methyl-3-N,10-N-diphenylphenanthrene-3,10-diamine is sourced from PubChem (CID 170284022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).