2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole

C43H30N2OS — CID 89092128

IUPAC2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole
SMILESCC1(C)C2=C(CCC=C2)c2cc3c(-c4nc5ccccc5o4)c4ccccc4c(-c4ccc(-c5nc6ccccc6s5)cc4)c3cc21
InChIInChI=1S/C43H30N2OS/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)42-45-36-16-8-10-18-38(36)47-42)28-12-3-4-13-29(28)40(31)41-44-35-15-7-9-17-37(35)46-41/h3-4,6-10,12-24H,5,11H2,1-2H3
InChIKeyOEQVDCRSUVCTAI-UHFFFAOYSA-N
MW622.79 g/mol
LogP12.14
Rot. Bonds3

About 2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole

2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole (PubChem CID 89092128) has the molecular formula C43H30N2OS and a molecular weight of 622.79 g/mol. Its IUPAC name is 2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole
PubChem CID89092128
Molecular FormulaC43H30N2OS
Molecular Weight622.79 g/mol
Exact Mass622.21
IUPAC Name2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole
SMILESCC1(C)C2=C(CCC=C2)c2cc3c(-c4nc5ccccc5o4)c4ccccc4c(-c4ccc(-c5nc6ccccc6s5)cc4)c3cc21
InChIInChI=1S/C43H30N2OS/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)42-45-36-16-8-10-18-38(36)47-42)28-12-3-4-13-29(28)40(31)41-44-35-15-7-9-17-37(35)46-41/h3-4,6-10,12-24H,5,11H2,1-2H3
InChIKeyOEQVDCRSUVCTAI-UHFFFAOYSA-N
XLogP12.14
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 512.14
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-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole?
The IUPAC name of 2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole (CID 89092128) is 2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole is CC1(C)C2=C(CCC=C2)c2cc3c(-c4nc5ccccc5o4)c4ccccc4c(-c4ccc(-c5nc6ccccc6s5)cc4)c3cc21.
What is the InChIKey of 2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole?
The InChIKey is OEQVDCRSUVCTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2OS/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)42-45-36-16-8-10-18-38(36)47-42)28-12-3-4-13-29(28)40(31)41-44-35-15-7-9-17-37(35)46-41/h3-4,6-10,12-24H,5,11H2,1-2H3.
What are the key properties of 2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole?
2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole has a molecular weight of 622.79 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-[4-(1,3-benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-1,3-benzoxazole is sourced from PubChem (CID 89092128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).