2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole

C40H27N3S — CID 58411808

IUPAC2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4ccc(-c5ccccn5)nc4)c3cc21
InChIInChI=1S/C40H27N3S/c1-40(2)31-14-6-5-11-25(31)28-21-29-30(22-32(28)40)37(24-18-19-34(42-23-24)33-15-9-10-20-41-33)26-12-3-4-13-27(26)38(29)39-43-35-16-7-8-17-36(35)44-39/h3-23H,1-2H3
InChIKeyZDNUQESIILITKK-UHFFFAOYSA-N
MW581.74 g/mol
LogP10.70
Rot. Bonds3

About 2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole

2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole (PubChem CID 58411808) has the molecular formula C40H27N3S and a molecular weight of 581.74 g/mol. Its IUPAC name is 2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole
PubChem CID58411808
Molecular FormulaC40H27N3S
Molecular Weight581.74 g/mol
Exact Mass581.19
IUPAC Name2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4ccc(-c5ccccn5)nc4)c3cc21
InChIInChI=1S/C40H27N3S/c1-40(2)31-14-6-5-11-25(31)28-21-29-30(22-32(28)40)37(24-18-19-34(42-23-24)33-15-9-10-20-41-33)26-12-3-4-13-27(26)38(29)39-43-35-16-7-8-17-36(35)44-39/h3-23H,1-2H3
InChIKeyZDNUQESIILITKK-UHFFFAOYSA-N
XLogP10.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole?
The IUPAC name of 2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole (CID 58411808) is 2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole is CC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4ccc(-c5ccccn5)nc4)c3cc21.
What is the InChIKey of 2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole?
The InChIKey is ZDNUQESIILITKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3S/c1-40(2)31-14-6-5-11-25(31)28-21-29-30(22-32(28)40)37(24-18-19-34(42-23-24)33-15-9-10-20-41-33)26-12-3-4-13-27(26)38(29)39-43-35-16-7-8-17-36(35)44-39/h3-23H,1-2H3.
What are the key properties of 2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole?
2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole has a molecular weight of 581.74 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole is sourced from PubChem (CID 58411808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).