7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine

C46H27N7S2 — CID 170404974

IUPAC7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine
SMILESc1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7nc8nccnc8s7)cc6)c6ccc(-c7nc8nccnc8s7)cc6)ccc54)c3)ccc2c1
InChIInChI=1S/C46H27N7S2/c1-2-4-31-25-32(6-5-28(31)3-1)33-13-19-39-34(26-33)7-8-35-27-38(18-20-40(35)39)53(36-14-9-29(10-15-36)43-51-41-45(54-43)49-23-21-47-41)37-16-11-30(12-17-37)44-52-42-46(55-44)50-24-22-48-42/h1-27H
InChIKeySOAAWRRVVHUMLC-UHFFFAOYSA-N
MW741.91 g/mol
LogP12.42
Rot. Bonds6

About 7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine

7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine (PubChem CID 170404974) has the molecular formula C46H27N7S2 and a molecular weight of 741.91 g/mol. Its IUPAC name is 7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine.

Molecular Properties

Compound Name7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine
PubChem CID170404974
Molecular FormulaC46H27N7S2
Molecular Weight741.91 g/mol
Exact Mass741.18
IUPAC Name7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine
SMILESc1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7nc8nccnc8s7)cc6)c6ccc(-c7nc8nccnc8s7)cc6)ccc54)c3)ccc2c1
InChIInChI=1S/C46H27N7S2/c1-2-4-31-25-32(6-5-28(31)3-1)33-13-19-39-34(26-33)7-8-35-27-38(18-20-40(35)39)53(36-14-9-29(10-15-36)43-51-41-45(54-43)49-23-21-47-41)37-16-11-30(12-17-37)44-52-42-46(55-44)50-24-22-48-42/h1-27H
InChIKeySOAAWRRVVHUMLC-UHFFFAOYSA-N
XLogP12.42
TPSA80.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.91
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
CID 170266652
7-naphthalen-2-yl-N,N-bis(4-phthalazin-6-ylphenyl)phenanthren-2-amine
CID 170404405
N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404500
N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404499
7-phenyl-N,N-bis(4-quinolin-3-ylphenyl)phenanthren-2-amine
CID 170404726
N,N-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenanthren-2-ylnaphthalen-2-amine
CID 164939243
N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine
CID 170404964
N-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)naphthalen-2-amine
CID 153292153
N,N-bis(4-benzo[h][1,5]naphthyridin-2-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404506
N,N-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-b]pyridin-7-amine
CID 166860845
N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404386
N-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)chrysen-3-amine
CID 164747948

Frequently Asked Questions

What is the IUPAC name of 7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine?
The IUPAC name of 7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine (CID 170404974) is 7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine.
What is the SMILES notation for 7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine?
The canonical SMILES for 7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine is c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7nc8nccnc8s7)cc6)c6ccc(-c7nc8nccnc8s7)cc6)ccc54)c3)ccc2c1.
What is the InChIKey of 7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine?
The InChIKey is SOAAWRRVVHUMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N7S2/c1-2-4-31-25-32(6-5-28(31)3-1)33-13-19-39-34(26-33)7-8-35-27-38(18-20-40(35)39)53(36-14-9-29(10-15-36)43-51-41-45(54-43)49-23-21-47-41)37-16-11-30(12-17-37)44-52-42-46(55-44)50-24-22-48-42/h1-27H.
What are the key properties of 7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine?
7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine has a molecular weight of 741.91 g/mol, XLogP of 12.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-naphthalen-2-yl-N,N-bis[4-([1,3]thiazolo[4,5-b]pyrazin-2-yl)phenyl]phenanthren-2-amine is sourced from PubChem (CID 170404974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).