2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole

C37H24N2OS — CID 58411830

IUPAC2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole
SMILESCC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4nc5ccccc5o4)c3cc21
InChIInChI=1S/C37H24N2OS/c1-37(2)27-14-6-5-11-21(27)24-19-25-26(20-28(24)37)33(35-38-29-15-7-9-17-31(29)40-35)22-12-3-4-13-23(22)34(25)36-39-30-16-8-10-18-32(30)41-36/h3-20H,1-2H3
InChIKeyLUBRJJJUWZMECC-UHFFFAOYSA-N
MW544.68 g/mol
LogP10.38
Rot. Bonds2

About 2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole

2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole (PubChem CID 58411830) has the molecular formula C37H24N2OS and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole.

Molecular Properties

Compound Name2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole
PubChem CID58411830
Molecular FormulaC37H24N2OS
Molecular Weight544.68 g/mol
Exact Mass544.16
IUPAC Name2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole
SMILESCC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4nc5ccccc5o4)c3cc21
InChIInChI=1S/C37H24N2OS/c1-37(2)27-14-6-5-11-21(27)24-19-25-26(20-28(24)37)33(35-38-29-15-7-9-17-31(29)40-35)22-12-3-4-13-23(22)34(25)36-39-30-16-8-10-18-32(30)41-36/h3-20H,1-2H3
InChIKeyLUBRJJJUWZMECC-UHFFFAOYSA-N
XLogP10.38
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 510.38
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-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole?
The IUPAC name of 2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole (CID 58411830) is 2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole.
What is the SMILES notation for 2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole?
The canonical SMILES for 2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole is CC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4nc5ccccc5o4)c3cc21.
What is the InChIKey of 2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole?
The InChIKey is LUBRJJJUWZMECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N2OS/c1-37(2)27-14-6-5-11-21(27)24-19-25-26(20-28(24)37)33(35-38-29-15-7-9-17-31(29)40-35)22-12-3-4-13-23(22)34(25)36-39-30-16-8-10-18-32(30)41-36/h3-20H,1-2H3.
What are the key properties of 2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole?
2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole has a molecular weight of 544.68 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-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-benzoxazole is sourced from PubChem (CID 58411830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).