2-[4-[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]phenyl]-1,3-benzoxazole

C43H28N2OS — CID 58411944

IUPAC2-[4-[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]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c3cc21
InChIInChI=1S/C43H28N2OS/c1-43(2)33-14-6-5-11-27(33)30-23-31-32(24-34(30)43)39(25-19-21-26(22-20-25)41-44-35-15-7-9-17-37(35)46-41)28-12-3-4-13-29(28)40(31)42-45-36-16-8-10-18-38(36)47-42/h3-24H,1-2H3
InChIKeyYDFDWRBUADYHJA-UHFFFAOYSA-N
MW620.78 g/mol
LogP12.05
Rot. Bonds3

About 2-[4-[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]phenyl]-1,3-benzoxazole

2-[4-[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]phenyl]-1,3-benzoxazole (PubChem CID 58411944) has the molecular formula C43H28N2OS and a molecular weight of 620.78 g/mol. Its IUPAC name is 2-[4-[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]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[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]phenyl]-1,3-benzoxazole
PubChem CID58411944
Molecular FormulaC43H28N2OS
Molecular Weight620.78 g/mol
Exact Mass620.19
IUPAC Name2-[4-[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]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c3cc21
InChIInChI=1S/C43H28N2OS/c1-43(2)33-14-6-5-11-27(33)30-23-31-32(24-34(30)43)39(25-19-21-26(22-20-25)41-44-35-15-7-9-17-37(35)46-41)28-12-3-4-13-29(28)40(31)42-45-36-16-8-10-18-38(36)47-42/h3-24H,1-2H3
InChIKeyYDFDWRBUADYHJA-UHFFFAOYSA-N
XLogP12.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 512.05
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-[4-[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]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[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]phenyl]-1,3-benzoxazole (CID 58411944) is 2-[4-[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]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[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]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[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]phenyl]-1,3-benzoxazole is CC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c3cc21.
What is the InChIKey of 2-[4-[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]phenyl]-1,3-benzoxazole?
The InChIKey is YDFDWRBUADYHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2OS/c1-43(2)33-14-6-5-11-27(33)30-23-31-32(24-34(30)43)39(25-19-21-26(22-20-25)41-44-35-15-7-9-17-37(35)46-41)28-12-3-4-13-29(28)40(31)42-45-36-16-8-10-18-38(36)47-42/h3-24H,1-2H3.
What are the key properties of 2-[4-[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]phenyl]-1,3-benzoxazole?
2-[4-[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]phenyl]-1,3-benzoxazole has a molecular weight of 620.78 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[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]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58411944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).