2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole

C54H37NS — CID 58411825

About 2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole

2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole (PubChem CID 58411825) has the molecular formula C54H37NS and a molecular weight of 731.96 g/mol. Its IUPAC name is 2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole
• PubChem CID: 58411825
• Molecular Formula: C54H37NS
• Molecular Weight: 731.96 g/mol
• Exact Mass: 731.26
• IUPAC Name: 2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole
• SMILES: CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccc(-c5nc6ccccc6s5)cc4c(-c4ccc(-c5ccccc5)cc4)c3cc21
• InChI: InChI=1S/C54H37NS/c1-54(2)47-18-10-9-17-41(47)43-32-45-46(33-48(43)54)52(39-27-23-37(24-28-39)35-15-7-4-8-16-35)44-31-40(53-55-49-19-11-12-20-50(49)56-53)29-30-42(44)51(45)38-25-21-36(22-26-38)34-13-5-3-6-14-34/h3-33H,1-2H3
• InChIKey: MVDRAGGEBPZFLO-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.96
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole?

The IUPAC name of 2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole (CID 58411825) is 2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole is CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccc(-c5nc6ccccc6s5)cc4c(-c4ccc(-c5ccccc5)cc4)c3cc21.

What is the InChIKey of 2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole?

The InChIKey is MVDRAGGEBPZFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37NS/c1-54(2)47-18-10-9-17-41(47)43-32-45-46(33-48(43)54)52(39-27-23-37(24-28-39)35-15-7-4-8-16-35)44-31-40(53-55-49-19-11-12-20-50(49)56-53)29-30-42(44)51(45)38-25-21-36(22-26-38)34-13-5-3-6-14-34/h3-33H,1-2H3.

What are the key properties of 2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole?

2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole has a molecular weight of 731.96 g/mol, XLogP of 15.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole is sourced from PubChem (CID 58411825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).