1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine

C42H34N4S+2 — CID 123742281

IUPAC1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine
SMILESCc1ccc2c(sc3ccccc32)c1-c1cccc(N(c2ccccc2)c2ccc3c4ccccc4c4cc[n+](C)n4c3c2C)[n+]1C
InChIInChI=1S/C42H34N4S/c1-27-21-22-34-32-17-10-11-19-38(32)47-42(34)40(27)37-18-12-20-39(44(37)4)45(29-13-6-5-7-14-29)35-24-23-33-30-15-8-9-16-31(30)36-25-26-43(3)46(36)41(33)28(35)2/h5-26H,1-4H3/q+2
InChIKeyPNZMADYWEHYGKQ-UHFFFAOYSA-N
MW626.83 g/mol
LogP10.02
Rot. Bonds4

About 1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine

1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine (PubChem CID 123742281) has the molecular formula C42H34N4S+2 and a molecular weight of 626.83 g/mol. Its IUPAC name is 1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine.

Molecular Properties

Compound Name1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine
PubChem CID123742281
Molecular FormulaC42H34N4S+2
Molecular Weight626.83 g/mol
Exact Mass626.25
IUPAC Name1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine
SMILESCc1ccc2c(sc3ccccc32)c1-c1cccc(N(c2ccccc2)c2ccc3c4ccccc4c4cc[n+](C)n4c3c2C)[n+]1C
InChIInChI=1S/C42H34N4S/c1-27-21-22-34-32-17-10-11-19-38(32)47-42(34)40(27)37-18-12-20-39(44(37)4)45(29-13-6-5-7-14-29)35-24-23-33-30-15-8-9-16-31(30)36-25-26-43(3)46(36)41(33)28(35)2/h5-26H,1-4H3/q+2
InChIKeyPNZMADYWEHYGKQ-UHFFFAOYSA-N
XLogP10.02
TPSA15.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(1-methyl-1H-indazol-6-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968208
6-(2-methylindazol-6-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968209
3-(2-Amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 121403199
3-(2-Amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine
CID 121403202
N-methyl-6-(1-methylindazol-6-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968187
N-methyl-6-(2-methylindazol-6-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968188
4-(5-Methylsulfanylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline
CID 22031316
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CID 22031872
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CID 22031960
6-[3-(4-Fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline
CID 22032477
N-[4-[5-(3-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195086
N-(2-fluorophenyl)-N-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 90363919

Frequently Asked Questions

What is the IUPAC name of 1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine?
The IUPAC name of 1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine (CID 123742281) is 1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine.
What is the SMILES notation for 1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine?
The canonical SMILES for 1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine is Cc1ccc2c(sc3ccccc32)c1-c1cccc(N(c2ccccc2)c2ccc3c4ccccc4c4cc[n+](C)n4c3c2C)[n+]1C.
What is the InChIKey of 1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine?
The InChIKey is PNZMADYWEHYGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4S/c1-27-21-22-34-32-17-10-11-19-38(32)47-42(34)40(27)37-18-12-20-39(44(37)4)45(29-13-6-5-7-14-29)35-24-23-33-30-15-8-9-16-31(30)36-25-26-43(3)46(36)41(33)28(35)2/h5-26H,1-4H3/q+2.
What are the key properties of 1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine?
1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine has a molecular weight of 626.83 g/mol, XLogP of 10.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dimethyl-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyrazolo[1,5-f]phenanthridin-1-ium-10-amine is sourced from PubChem (CID 123742281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).