2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine

C44H30N2S — CID 170410437

IUPAC2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(ccc4cc(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)ccc43)c2)cc1
InChIInChI=1S/C44H30N2S/c1-4-12-33(13-5-1)45(34-14-6-2-7-15-34)36-22-25-39-31(28-36)20-21-32-29-37(23-26-40(32)39)46(35-16-8-3-9-17-35)38-24-27-42-41-18-10-11-19-43(41)47-44(42)30-38/h1-30H
InChIKeyITMHIOKXGWFBPX-UHFFFAOYSA-N
MW618.81 g/mol
LogP13.30
Rot. Bonds6

About 2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine

2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine (PubChem CID 170410437) has the molecular formula C44H30N2S and a molecular weight of 618.81 g/mol. Its IUPAC name is 2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine.

Molecular Properties

Compound Name2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
PubChem CID170410437
Molecular FormulaC44H30N2S
Molecular Weight618.81 g/mol
Exact Mass618.21
IUPAC Name2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(ccc4cc(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)ccc43)c2)cc1
InChIInChI=1S/C44H30N2S/c1-4-12-33(13-5-1)45(34-14-6-2-7-15-34)36-22-25-39-31(28-36)20-21-32-29-37(23-26-40(32)39)46(35-16-8-3-9-17-35)38-24-27-42-41-18-10-11-19-43(41)47-44(42)30-38/h1-30H
InChIKeyITMHIOKXGWFBPX-UHFFFAOYSA-N
XLogP13.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
CID 170410342
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
N,N-diphenyl-17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-amine
CID 164721551
N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
CID 162475544
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
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
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N-phenyl-N-(4-phenylphenyl)-17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-amine
CID 164721887
3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 159064686
N-phenyl-N-[4-[[4-(N-phenylanilino)phenyl]methyl]phenyl]dibenzothiophen-3-amine
CID 168810593

Frequently Asked Questions

What is the IUPAC name of 2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine?
The IUPAC name of 2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine (CID 170410437) is 2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine.
What is the SMILES notation for 2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine?
The canonical SMILES for 2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine is c1ccc(N(c2ccccc2)c2ccc3c(ccc4cc(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)ccc43)c2)cc1.
What is the InChIKey of 2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine?
The InChIKey is ITMHIOKXGWFBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2S/c1-4-12-33(13-5-1)45(34-14-6-2-7-15-34)36-22-25-39-31(28-36)20-21-32-29-37(23-26-40(32)39)46(35-16-8-3-9-17-35)38-24-27-42-41-18-10-11-19-43(41)47-44(42)30-38/h1-30H.
What are the key properties of 2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine?
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine has a molecular weight of 618.81 g/mol, XLogP of 13.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine is sourced from PubChem (CID 170410437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).