N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine

C50H34N2S — CID 170285392

IUPACN-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine
SMILESc1ccc(N(c2ccc(-c3cc4ccccc4c4c(N(c5ccccc5)c5ccccc5)cccc34)cc2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C50H34N2S/c1-4-16-37(17-5-1)51(41-31-32-49-46(34-41)43-23-12-13-26-48(43)53-49)40-29-27-35(28-30-40)45-33-36-15-10-11-22-42(36)50-44(45)24-14-25-47(50)52(38-18-6-2-7-19-38)39-20-8-3-9-21-39/h1-34H
InChIKeyKKIKIRSADFDRFY-UHFFFAOYSA-N
MW694.90 g/mol
LogP14.97
Rot. Bonds7

About N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine

N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine (PubChem CID 170285392) has the molecular formula C50H34N2S and a molecular weight of 694.90 g/mol. Its IUPAC name is N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine
PubChem CID170285392
Molecular FormulaC50H34N2S
Molecular Weight694.90 g/mol
Exact Mass694.24
IUPAC NameN-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine
SMILESc1ccc(N(c2ccc(-c3cc4ccccc4c4c(N(c5ccccc5)c5ccccc5)cccc34)cc2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C50H34N2S/c1-4-16-37(17-5-1)51(41-31-32-49-46(34-41)43-23-12-13-26-48(43)53-49)40-29-27-35(28-30-40)45-33-36-15-10-11-22-42(36)50-44(45)24-14-25-47(50)52(38-18-6-2-7-19-38)39-20-8-3-9-21-39/h1-34H
InChIKeyKKIKIRSADFDRFY-UHFFFAOYSA-N
XLogP14.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 514.97
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-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 167184560
3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine
CID 153243030
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976
3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 162770381
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719
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-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 169065452
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]naphthalen-1-amine
CID 147348264
N-dibenzothiophen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 170040717
N-[4-(6-chloronaphthalen-1-yl)phenyl]-N-phenyldibenzothiophen-2-amine
CID 166917856
7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979897
N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164994948

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine (CID 170285392) is N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine is c1ccc(N(c2ccc(-c3cc4ccccc4c4c(N(c5ccccc5)c5ccccc5)cccc34)cc2)c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine?
The InChIKey is KKIKIRSADFDRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2S/c1-4-16-37(17-5-1)51(41-31-32-49-46(34-41)43-23-12-13-26-48(43)53-49)40-29-27-35(28-30-40)45-33-36-15-10-11-22-42(36)50-44(45)24-14-25-47(50)52(38-18-6-2-7-19-38)39-20-8-3-9-21-39/h1-34H.
What are the key properties of N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine?
N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine has a molecular weight of 694.90 g/mol, XLogP of 14.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 170285392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).