N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine

C58H35N3S2 — CID 170404964

IUPACN,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine
SMILESc1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7nccc8sc9ccccc9c78)cc6)c6ccc(-c7nccc8sc9ccccc9c78)cc6)ccc54)c3)ccc2c1
InChIInChI=1S/C58H35N3S2/c1-2-8-39-33-40(14-13-36(39)7-1)41-21-27-47-42(34-41)15-16-43-35-46(26-28-48(43)47)61(44-22-17-37(18-23-44)57-55-49-9-3-5-11-51(49)62-53(55)29-31-59-57)45-24-19-38(20-25-45)58-56-50-10-4-6-12-52(50)63-54(56)30-32-60-58/h1-35H
InChIKeyLRCXQTIQOMKSAK-UHFFFAOYSA-N
MW838.07 g/mol
LogP17.14
Rot. Bonds6

About N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine

N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine (PubChem CID 170404964) has the molecular formula C58H35N3S2 and a molecular weight of 838.07 g/mol. Its IUPAC name is N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine.

Molecular Properties

Compound NameN,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine
PubChem CID170404964
Molecular FormulaC58H35N3S2
Molecular Weight838.07 g/mol
Exact Mass837.23
IUPAC NameN,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine
SMILESc1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7nccc8sc9ccccc9c78)cc6)c6ccc(-c7nccc8sc9ccccc9c78)cc6)ccc54)c3)ccc2c1
InChIInChI=1S/C58H35N3S2/c1-2-8-39-33-40(14-13-36(39)7-1)41-21-27-47-42(34-41)15-16-43-35-46(26-28-48(43)47)61(44-22-17-37(18-23-44)57-55-49-9-3-5-11-51(49)62-53(55)29-31-59-57)45-24-19-38(20-25-45)58-56-50-10-4-6-12-52(50)63-54(56)30-32-60-58/h1-35H
InChIKeyLRCXQTIQOMKSAK-UHFFFAOYSA-N
XLogP17.14
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.07
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline
CID 168765357
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256597
N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine
CID 166861768
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809897
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-2-amine
CID 174256490
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170037227
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline
CID 168765679
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
N-(4-dibenzothiophen-3-ylphenyl)-3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 166566706
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163769563
N,N-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-b]pyridin-7-amine
CID 166860845

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine?
The IUPAC name of N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine (CID 170404964) is N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine.
What is the SMILES notation for N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine?
The canonical SMILES for N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine is c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7nccc8sc9ccccc9c78)cc6)c6ccc(-c7nccc8sc9ccccc9c78)cc6)ccc54)c3)ccc2c1.
What is the InChIKey of N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine?
The InChIKey is LRCXQTIQOMKSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3S2/c1-2-8-39-33-40(14-13-36(39)7-1)41-21-27-47-42(34-41)15-16-43-35-46(26-28-48(43)47)61(44-22-17-37(18-23-44)57-55-49-9-3-5-11-51(49)62-53(55)29-31-59-57)45-24-19-38(20-25-45)58-56-50-10-4-6-12-52(50)63-54(56)30-32-60-58/h1-35H.
What are the key properties of N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine?
N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine has a molecular weight of 838.07 g/mol, XLogP of 17.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine is sourced from PubChem (CID 170404964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).