5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine

C66H42N2O4S2 — CID 145330692

IUPAC5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine
SMILESO=S1(=O)c2cc(N(c3ccccc3)c3cc4cc(N(c5ccccc5)c5ccc6c(c5)S(=O)(=O)c5c(-c7ccccc7)cccc5-6)c5ccccc5c4c4ccccc34)ccc2-c2cccc(-c3ccccc3)c21
InChIInChI=1S/C66H42N2O4S2/c69-73(70)62-41-48(35-37-54(62)58-33-17-31-50(65(58)73)43-19-5-1-6-20-43)67(46-23-9-3-10-24-46)60-39-45-40-61(53-28-14-16-30-57(53)64(45)56-29-15-13-27-52(56)60)68(47-25-11-4-12-26-47)49-36-38-55-59-34-18-32-51(44-21-7-2-8-22-44)66(59)74(71,72)63(55)42-49/h1-42H
InChIKeyZXIBDHLQEBGUNU-UHFFFAOYSA-N
MW991.21 g/mol
LogP17.05
Rot. Bonds8

About 5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine

5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine (PubChem CID 145330692) has the molecular formula C66H42N2O4S2 and a molecular weight of 991.21 g/mol. Its IUPAC name is 5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine.

Molecular Properties

Compound Name5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine
PubChem CID145330692
Molecular FormulaC66H42N2O4S2
Molecular Weight991.21 g/mol
Exact Mass990.26
IUPAC Name5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine
SMILESO=S1(=O)c2cc(N(c3ccccc3)c3cc4cc(N(c5ccccc5)c5ccc6c(c5)S(=O)(=O)c5c(-c7ccccc7)cccc5-6)c5ccccc5c4c4ccccc34)ccc2-c2cccc(-c3ccccc3)c21
InChIInChI=1S/C66H42N2O4S2/c69-73(70)62-41-48(35-37-54(62)58-33-17-31-50(65(58)73)43-19-5-1-6-20-43)67(46-23-9-3-10-24-46)60-39-45-40-61(53-28-14-16-30-57(53)64(45)56-29-15-13-27-52(56)60)68(47-25-11-4-12-26-47)49-36-38-55-59-34-18-32-51(44-21-7-2-8-22-44)66(59)74(71,72)63(55)42-49/h1-42H
InChIKeyZXIBDHLQEBGUNU-UHFFFAOYSA-N
XLogP17.05
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.21
LogP ≤ 517.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine
CID 153472839
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-5-amine
CID 167183072
N,8-dinaphthalen-1-yl-N-phenylbenzo[c]phenanthren-5-amine
CID 59282181
N-[4-[3-[4-[3-(N-benzo[c]phenanthren-5-yl-4-phenylanilino)phenyl]phenyl]phenyl]phenyl]-N-(4-phenylphenyl)benzo[c]phenanthren-5-amine
CID 170226506
N,11,11-triphenyl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine
CID 170297558
N-[3-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 166974675
N,N-diphenyl-4-[5-[4-[4-(N-phenylanilino)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-amine;N,N-diphenyl-4-[5-[4-[6-(N-phenylanilino)naphthalen-2-yl]naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-amine
CID 158475864
N-phenyl-N-(2-phenylphenyl)perylen-2-amine
CID 22013256
N-(4-phenylphenyl)-N-[3-phenyl-4-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 121477390
N-(4-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 156577401
N-phenyl-N-[4-[3-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine
CID 145256486
5-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-N,2-diphenylaniline
CID 167236233

Frequently Asked Questions

What is the IUPAC name of 5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine?
The IUPAC name of 5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine (CID 145330692) is 5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine.
What is the SMILES notation for 5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine?
The canonical SMILES for 5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine is O=S1(=O)c2cc(N(c3ccccc3)c3cc4cc(N(c5ccccc5)c5ccc6c(c5)S(=O)(=O)c5c(-c7ccccc7)cccc5-6)c5ccccc5c4c4ccccc34)ccc2-c2cccc(-c3ccccc3)c21.
What is the InChIKey of 5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine?
The InChIKey is ZXIBDHLQEBGUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N2O4S2/c69-73(70)62-41-48(35-37-54(62)58-33-17-31-50(65(58)73)43-19-5-1-6-20-43)67(46-23-9-3-10-24-46)60-39-45-40-61(53-28-14-16-30-57(53)64(45)56-29-15-13-27-52(56)60)68(47-25-11-4-12-26-47)49-36-38-55-59-34-18-32-51(44-21-7-2-8-22-44)66(59)74(71,72)63(55)42-49/h1-42H.
What are the key properties of 5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine?
5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine has a molecular weight of 991.21 g/mol, XLogP of 17.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine is sourced from PubChem (CID 145330692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).