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(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole

C54H39NS — CID 88901404

IUPAC2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole
SMILESCC1(C)C2=C(C=CCC2)c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccc(-c5nc6ccccc6s5)cc4c(-c4ccc(-c5ccccc5)cc4)c3cc21
InChIInChI=1S/C54H39NS/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/h3-9,11-17,19-33H,10,18H2,1-2H3
InChIKeyDNOXMZSPLXHODG-UHFFFAOYSA-N
MW733.98 g/mol
LogP15.33
Rot. Bonds5

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(9),5,12,14,16,18,20-nonaenyl]-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(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole (PubChem CID 88901404) has the molecular formula C54H39NS and a molecular weight of 733.98 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(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole
PubChem CID88901404
Molecular FormulaC54H39NS
Molecular Weight733.98 g/mol
Exact Mass733.28
IUPAC Name2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole
SMILESCC1(C)C2=C(C=CCC2)c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccc(-c5nc6ccccc6s5)cc4c(-c4ccc(-c5ccccc5)cc4)c3cc21
InChIInChI=1S/C54H39NS/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/h3-9,11-17,19-33H,10,18H2,1-2H3
InChIKeyDNOXMZSPLXHODG-UHFFFAOYSA-N
XLogP15.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.98
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,12,14,16,18,20-nonaenyl]-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(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole (CID 88901404) 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(9),5,12,14,16,18,20-nonaenyl]-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(9),5,12,14,16,18,20-nonaenyl]-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(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole is CC1(C)C2=C(C=CCC2)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(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole?
The InChIKey is DNOXMZSPLXHODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39NS/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/h3-9,11-17,19-33H,10,18H2,1-2H3.
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(9),5,12,14,16,18,20-nonaenyl]-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(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole has a molecular weight of 733.98 g/mol, XLogP of 15.33, 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(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole is sourced from PubChem (CID 88901404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).