2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole

C43H31N3S — CID 89092290

IUPAC2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole
SMILESCC1(C)C2=C(CCC=C2)c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c3cc21
InChIInChI=1S/C43H31N3S/c1-43(2)33-19-9-8-16-27(33)30-24-31-32(25-34(30)43)39(41-44-35-20-10-12-22-37(35)46(41)26-14-4-3-5-15-26)28-17-6-7-18-29(28)40(31)42-45-36-21-11-13-23-38(36)47-42/h3-7,9-15,17-25H,8,16H2,1-2H3
InChIKeyMXJDYYPHYAYIOS-UHFFFAOYSA-N
MW621.81 g/mol
LogP11.67
Rot. Bonds3

About 2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole

2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole (PubChem CID 89092290) has the molecular formula C43H31N3S and a molecular weight of 621.81 g/mol. Its IUPAC name is 2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole.

Molecular Properties

Compound Name2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole
PubChem CID89092290
Molecular FormulaC43H31N3S
Molecular Weight621.81 g/mol
Exact Mass621.22
IUPAC Name2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole
SMILESCC1(C)C2=C(CCC=C2)c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c3cc21
InChIInChI=1S/C43H31N3S/c1-43(2)33-19-9-8-16-27(33)30-24-31-32(25-34(30)43)39(41-44-35-20-10-12-22-37(35)46(41)26-14-4-3-5-15-26)28-17-6-7-18-29(28)40(31)42-45-36-21-11-13-23-38(36)47-42/h3-7,9-15,17-25H,8,16H2,1-2H3
InChIKeyMXJDYYPHYAYIOS-UHFFFAOYSA-N
XLogP11.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole?
The IUPAC name of 2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole (CID 89092290) is 2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole.
What is the SMILES notation for 2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole?
The canonical SMILES for 2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole is CC1(C)C2=C(CCC=C2)c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c3cc21.
What is the InChIKey of 2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole?
The InChIKey is MXJDYYPHYAYIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3S/c1-43(2)33-19-9-8-16-27(33)30-24-31-32(25-34(30)43)39(41-44-35-20-10-12-22-37(35)46(41)26-14-4-3-5-15-26)28-17-6-7-18-29(28)40(31)42-45-36-21-11-13-23-38(36)47-42/h3-7,9-15,17-25H,8,16H2,1-2H3.
What are the key properties of 2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole?
2-[10,10-dimethyl-14-(1-phenylbenzimidazol-2-yl)-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-benzothiazole has a molecular weight of 621.81 g/mol, XLogP of 11.67, 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-(1-phenylbenzimidazol-2-yl)-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-benzothiazole is sourced from PubChem (CID 89092290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).