N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline

C45H28N6S — CID 168765357

IUPACN-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline
SMILESc1ccc2c(c1)sc1ccnc(-c3ccc(N(c4ccc(-c5ccc6cnncc6c5)cc4)c4ccc(-c5ccc6cnncc6c5)cc4)cc3)c12
InChIInChI=1S/C45H28N6S/c1-2-4-42-41(3-1)44-43(52-42)21-22-46-45(44)31-13-19-40(20-14-31)51(38-15-9-29(10-16-38)32-5-7-34-25-47-49-27-36(34)23-32)39-17-11-30(12-18-39)33-6-8-35-26-48-50-28-37(35)24-33/h1-28H
InChIKeyFTZXQCXNCWQKIB-UHFFFAOYSA-N
MW684.83 g/mol
LogP11.81
Rot. Bonds6

About N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline

N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline (PubChem CID 168765357) has the molecular formula C45H28N6S and a molecular weight of 684.83 g/mol. Its IUPAC name is N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline.

Molecular Properties

Compound NameN-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline
PubChem CID168765357
Molecular FormulaC45H28N6S
Molecular Weight684.83 g/mol
Exact Mass684.21
IUPAC NameN-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline
SMILESc1ccc2c(c1)sc1ccnc(-c3ccc(N(c4ccc(-c5ccc6cnncc6c5)cc4)c4ccc(-c5ccc6cnncc6c5)cc4)cc3)c12
InChIInChI=1S/C45H28N6S/c1-2-4-42-41(3-1)44-43(52-42)21-22-46-45(44)31-13-19-40(20-14-31)51(38-15-9-29(10-16-38)32-5-7-34-25-47-49-27-36(34)23-32)39-17-11-30(12-18-39)33-6-8-35-26-48-50-28-37(35)24-33/h1-28H
InChIKeyFTZXQCXNCWQKIB-UHFFFAOYSA-N
XLogP11.81
TPSA67.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine
CID 170404964
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline
CID 168765679
N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine
CID 166861768
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
1-(2,6-naphthyridin-3-yl)-[1]benzothiolo[3,2-c]pyridine
CID 168746343
N-[4-([1]benzofuro[3,2-c]pyridin-1-yl)phenyl]-6-([1]benzothiolo[2,3-b]pyridin-2-yl)-N-[6-([1]benzothiolo[2,3-b]pyridin-2-yl)naphthalen-2-yl]naphthalen-2-amine
CID 168765865
N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline
CID 168765883
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine
CID 166861835
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256597
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-2-amine
CID 174256490
7-naphthalen-2-yl-N,N-bis(4-phthalazin-6-ylphenyl)phenanthren-2-amine
CID 170404405

Frequently Asked Questions

What is the IUPAC name of N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline?
The IUPAC name of N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline (CID 168765357) is N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline.
What is the SMILES notation for N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline?
The canonical SMILES for N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline is c1ccc2c(c1)sc1ccnc(-c3ccc(N(c4ccc(-c5ccc6cnncc6c5)cc4)c4ccc(-c5ccc6cnncc6c5)cc4)cc3)c12.
What is the InChIKey of N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline?
The InChIKey is FTZXQCXNCWQKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N6S/c1-2-4-42-41(3-1)44-43(52-42)21-22-46-45(44)31-13-19-40(20-14-31)51(38-15-9-29(10-16-38)32-5-7-34-25-47-49-27-36(34)23-32)39-17-11-30(12-18-39)33-6-8-35-26-48-50-28-37(35)24-33/h1-28H.
What are the key properties of N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline?
N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline has a molecular weight of 684.83 g/mol, XLogP of 11.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline is sourced from PubChem (CID 168765357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).