2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene

C44H38N2OS3 — CID 157376924

IUPAC2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene
SMILESc1c[nH]c(Cc2ccc[nH]2)c1.c1ccc2c(c1)Cc1ccccc1O2.c1ccc2c(c1)Cc1ccccc1S2.c1csc(Cc2cccs2)c1
InChIInChI=1S/C13H10O.C13H10S.C9H10N2.C9H8S2/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2*1-3-8(10-5-1)7-9-4-2-6-11-9/h2*1-8H,9H2;1-6,10-11H,7H2;1-6H,7H2
InChIKeyBKKVHKBHBQJYCZ-UHFFFAOYSA-N
MW707.00 g/mol
LogP12.46
Rot. Bonds4

About 2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene

2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene (PubChem CID 157376924) has the molecular formula C44H38N2OS3 and a molecular weight of 707.00 g/mol. Its IUPAC name is 2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene.

Molecular Properties

Compound Name2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene
PubChem CID157376924
Molecular FormulaC44H38N2OS3
Molecular Weight707.00 g/mol
Exact Mass706.21
IUPAC Name2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene
SMILESc1c[nH]c(Cc2ccc[nH]2)c1.c1ccc2c(c1)Cc1ccccc1O2.c1ccc2c(c1)Cc1ccccc1S2.c1csc(Cc2cccs2)c1
InChIInChI=1S/C13H10O.C13H10S.C9H10N2.C9H8S2/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2*1-3-8(10-5-1)7-9-4-2-6-11-9/h2*1-8H,9H2;1-6,10-11H,7H2;1-6H,7H2
InChIKeyBKKVHKBHBQJYCZ-UHFFFAOYSA-N
XLogP12.46
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.00
LogP ≤ 512.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,10-Bis(4-octyloxyphenyl)-15,20-bis(4-pyridyl)-21-thiaporphyrin
CID 129713541
4-ethyl-2-[2-(2-thiophen-3-ylethoxy)phenyl]-1H-pyrrole
CID 123208404
2-(4-Hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
CID 135488183
2-(4-Methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
CID 136609861
8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole
CID 139539846
2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane;2-(4-methylphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
CID 143961601
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2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium
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2-[(2-methoxyphenyl)-(1H-pyrrol-2-yl)-thiophen-3-ylmethyl]-3-phenyl-1H-indole
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CID 155612382
2-[(R)-(2-methoxyphenyl)-(1H-pyrrol-2-yl)-thiophen-3-ylmethyl]-3-phenyl-1H-indole
CID 156785953
2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene
CID 159100017

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene?
The IUPAC name of 2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene (CID 157376924) is 2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene.
What is the SMILES notation for 2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene?
The canonical SMILES for 2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene is c1c[nH]c(Cc2ccc[nH]2)c1.c1ccc2c(c1)Cc1ccccc1O2.c1ccc2c(c1)Cc1ccccc1S2.c1csc(Cc2cccs2)c1.
What is the InChIKey of 2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene?
The InChIKey is BKKVHKBHBQJYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C13H10S.C9H10N2.C9H8S2/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2*1-3-8(10-5-1)7-9-4-2-6-11-9/h2*1-8H,9H2;1-6,10-11H,7H2;1-6H,7H2.
What are the key properties of 2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene?
2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene has a molecular weight of 707.00 g/mol, XLogP of 12.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;2-(thiophen-2-ylmethyl)thiophene;9H-thioxanthene;9H-xanthene is sourced from PubChem (CID 157376924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).