N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine

C88H56N2S — CID 167086766

IUPACN-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine
SMILESc1ccc(-c2ccc3c(ccc4cc(N(c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5)c5cccc(-c6cccc(N(c7ccc(-c8cc9ccccc9c9sc%10ccccc%10c89)cc7)c7cc8ccccc8c8ccccc78)c6)c5)ccc43)c2)cc1
InChIInChI=1S/C88H56N2S/c1-2-16-57(17-3-1)63-40-48-78-68(50-63)34-35-69-54-74(46-49-79(69)78)89(70-42-36-58(37-43-70)64-41-47-77-67(51-64)33-32-59-18-4-7-25-75(59)77)72-23-14-21-61(52-72)62-22-15-24-73(53-62)90(85-56-66-20-5-8-26-76(66)81-28-10-11-29-82(81)85)71-44-38-60(39-45-71)84-55-65-19-6-9-27-80(65)88-87(84)83-30-12-13-31-86(83)91-88/h1-56H
InChIKeyLVXVBSZJTXVLRG-UHFFFAOYSA-N
MW1173.50 g/mol
LogP25.73
Rot. Bonds10

About N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine

N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine (PubChem CID 167086766) has the molecular formula C88H56N2S and a molecular weight of 1173.50 g/mol. Its IUPAC name is N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine.

Molecular Properties

Compound NameN-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine
PubChem CID167086766
Molecular FormulaC88H56N2S
Molecular Weight1173.50 g/mol
Exact Mass1172.42
IUPAC NameN-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine
SMILESc1ccc(-c2ccc3c(ccc4cc(N(c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5)c5cccc(-c6cccc(N(c7ccc(-c8cc9ccccc9c9sc%10ccccc%10c89)cc7)c7cc8ccccc8c8ccccc78)c6)c5)ccc43)c2)cc1
InChIInChI=1S/C88H56N2S/c1-2-16-57(17-3-1)63-40-48-78-68(50-63)34-35-69-54-74(46-49-79(69)78)89(70-42-36-58(37-43-70)64-41-47-77-67(51-64)33-32-59-18-4-7-25-75(59)77)72-23-14-21-61(52-72)62-22-15-24-73(53-62)90(85-56-66-20-5-8-26-76(66)81-28-10-11-29-82(81)85)71-44-38-60(39-45-71)84-55-65-19-6-9-27-80(65)88-87(84)83-30-12-13-31-86(83)91-88/h1-56H
InChIKeyLVXVBSZJTXVLRG-UHFFFAOYSA-N
XLogP25.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.50
LogP ≤ 525.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine with MolForge

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Related Compounds

N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
CID 170038407
N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine
CID 169007286
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-(4-phenylphenyl)aniline
CID 158744842
N,6-diphenyl-N-(6-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-8-amine
CID 167339317
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2,4-diphenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 157248341
4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 146638922
N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine
CID 167324405
N-(4-naphthalen-2-ylphenyl)-N-phenyl-6-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 167339393
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
N-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-(3-dibenzothiophen-4-yl-5-phenylphenyl)-N-naphthalen-2-yldibenzothiophen-3-amine;N-(3-dibenzothiophen-4-yl-5-phenylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine
CID 158594661

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine?
The IUPAC name of N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine (CID 167086766) is N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine.
What is the SMILES notation for N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine?
The canonical SMILES for N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine is c1ccc(-c2ccc3c(ccc4cc(N(c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5)c5cccc(-c6cccc(N(c7ccc(-c8cc9ccccc9c9sc%10ccccc%10c89)cc7)c7cc8ccccc8c8ccccc78)c6)c5)ccc43)c2)cc1.
What is the InChIKey of N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine?
The InChIKey is LVXVBSZJTXVLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H56N2S/c1-2-16-57(17-3-1)63-40-48-78-68(50-63)34-35-69-54-74(46-49-79(69)78)89(70-42-36-58(37-43-70)64-41-47-77-67(51-64)33-32-59-18-4-7-25-75(59)77)72-23-14-21-61(52-72)62-22-15-24-73(53-62)90(85-56-66-20-5-8-26-76(66)81-28-10-11-29-82(81)85)71-44-38-60(39-45-71)84-55-65-19-6-9-27-80(65)88-87(84)83-30-12-13-31-86(83)91-88/h1-56H.
What are the key properties of N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine?
N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine has a molecular weight of 1173.50 g/mol, XLogP of 25.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine is sourced from PubChem (CID 167086766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).