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

C55H39N3S — CID 88901431

IUPAC2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole
SMILESCC1(C)C2=C(CCC=C2)c2cc3c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccccc4c(-c4cccc(-c5nc6ccccc6n5-c5ccccc5)c4)c3cc21
InChIInChI=1S/C55H39N3S/c1-55(2)45-22-9-8-19-39(45)42-32-43-44(33-46(42)55)52(36-15-14-16-37(31-36)53-56-47-23-10-12-25-49(47)58(53)38-17-4-3-5-18-38)41-21-7-6-20-40(41)51(43)34-27-29-35(30-28-34)54-57-48-24-11-13-26-50(48)59-54/h3-7,9-18,20-33H,8,19H2,1-2H3
InChIKeyGAPDPCFNLPYIES-UHFFFAOYSA-N
MW774.00 g/mol
LogP15.00
Rot. Bonds5

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

2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole (PubChem CID 88901431) has the molecular formula C55H39N3S and a molecular weight of 774.00 g/mol. Its IUPAC name is 2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole
PubChem CID88901431
Molecular FormulaC55H39N3S
Molecular Weight774.00 g/mol
Exact Mass773.29
IUPAC Name2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole
SMILESCC1(C)C2=C(CCC=C2)c2cc3c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccccc4c(-c4cccc(-c5nc6ccccc6n5-c5ccccc5)c4)c3cc21
InChIInChI=1S/C55H39N3S/c1-55(2)45-22-9-8-19-39(45)42-32-43-44(33-46(42)55)52(36-15-14-16-37(31-36)53-56-47-23-10-12-25-49(47)58(53)38-17-4-3-5-18-38)41-21-7-6-20-40(41)51(43)34-27-29-35(30-28-34)54-57-48-24-11-13-26-50(48)59-54/h3-7,9-18,20-33H,8,19H2,1-2H3
InChIKeyGAPDPCFNLPYIES-UHFFFAOYSA-N
XLogP15.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.00
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole (CID 88901431) is 2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole is CC1(C)C2=C(CCC=C2)c2cc3c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccccc4c(-c4cccc(-c5nc6ccccc6n5-c5ccccc5)c4)c3cc21.
What is the InChIKey of 2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole?
The InChIKey is GAPDPCFNLPYIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3S/c1-55(2)45-22-9-8-19-39(45)42-32-43-44(33-46(42)55)52(36-15-14-16-37(31-36)53-56-47-23-10-12-25-49(47)58(53)38-17-4-3-5-18-38)41-21-7-6-20-40(41)51(43)34-27-29-35(30-28-34)54-57-48-24-11-13-26-50(48)59-54/h3-7,9-18,20-33H,8,19H2,1-2H3.
What are the key properties of 2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole?
2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole has a molecular weight of 774.00 g/mol, XLogP of 15.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10,10-dimethyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 88901431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).