22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

C32H16N4S — CID 90250068

IUPAC22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
SMILESc1ccc(-n2c(-n3c4ccc5ccc6sc7ccc8ccc3c3c8c7c6c5c34)nc3ccccc32)nc1
InChIInChI=1S/C32H16N4S/c1-2-6-20-19(5-1)34-32(36(20)25-7-3-4-16-33-25)35-21-12-8-17-10-14-23-30-26(17)28(21)29-22(35)13-9-18-11-15-24(37-23)31(30)27(18)29/h1-16H
InChIKeyPGZRAAPFCQFDKC-UHFFFAOYSA-N
MW488.58 g/mol
LogP8.51
Rot. Bonds2

About 22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (PubChem CID 90250068) has the molecular formula C32H16N4S and a molecular weight of 488.58 g/mol. Its IUPAC name is 22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.

Molecular Properties

Compound Name22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
PubChem CID90250068
Molecular FormulaC32H16N4S
Molecular Weight488.58 g/mol
Exact Mass488.11
IUPAC Name22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
SMILESc1ccc(-n2c(-n3c4ccc5ccc6sc7ccc8ccc3c3c8c7c6c5c34)nc3ccccc32)nc1
InChIInChI=1S/C32H16N4S/c1-2-6-20-19(5-1)34-32(36(20)25-7-3-4-16-33-25)35-21-12-8-17-10-14-23-30-26(17)28(21)29-22(35)13-9-18-11-15-24(37-23)31(30)27(18)29/h1-16H
InChIKeyPGZRAAPFCQFDKC-UHFFFAOYSA-N
XLogP8.51
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The IUPAC name of 22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (CID 90250068) is 22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.
What is the SMILES notation for 22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The canonical SMILES for 22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is c1ccc(-n2c(-n3c4ccc5ccc6sc7ccc8ccc3c3c8c7c6c5c34)nc3ccccc32)nc1.
What is the InChIKey of 22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The InChIKey is PGZRAAPFCQFDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4S/c1-2-6-20-19(5-1)34-32(36(20)25-7-3-4-16-33-25)35-21-12-8-17-10-14-23-30-26(17)28(21)29-22(35)13-9-18-11-15-24(37-23)31(30)27(18)29/h1-16H.
What are the key properties of 22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene has a molecular weight of 488.58 g/mol, XLogP of 8.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(1-pyridin-2-ylbenzimidazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is sourced from PubChem (CID 90250068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).