5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole

C55H48N4O — CID 70882390

IUPAC5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
SMILESCCC(C)(C)Oc1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ncccc43)cc(-n3c4ccccc4c4ncccc43)c2)cc1
InChIInChI=1S/C55H48N4O/c1-7-55(5,6)60-53-45(37-17-9-8-10-18-37)33-40(54(2,3)4)34-46(53)38-27-25-36(26-28-38)39-31-41(58-47-21-13-11-19-43(47)51-49(58)23-15-29-56-51)35-42(32-39)59-48-22-14-12-20-44(48)52-50(59)24-16-30-57-52/h8-35H,7H2,1-6H3
InChIKeyRODGSHOESFSXSW-UHFFFAOYSA-N
MW781.02 g/mol
LogP14.54
Rot. Bonds8

About 5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole

5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole (PubChem CID 70882390) has the molecular formula C55H48N4O and a molecular weight of 781.02 g/mol. Its IUPAC name is 5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
PubChem CID70882390
Molecular FormulaC55H48N4O
Molecular Weight781.02 g/mol
Exact Mass780.38
IUPAC Name5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
SMILESCCC(C)(C)Oc1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ncccc43)cc(-n3c4ccccc4c4ncccc43)c2)cc1
InChIInChI=1S/C55H48N4O/c1-7-55(5,6)60-53-45(37-17-9-8-10-18-37)33-40(54(2,3)4)34-46(53)38-27-25-36(26-28-38)39-31-41(58-47-21-13-11-19-43(47)51-49(58)23-15-29-56-51)35-42(32-39)59-48-22-14-12-20-44(48)52-50(59)24-16-30-57-52/h8-35H,7H2,1-6H3
InChIKeyRODGSHOESFSXSW-UHFFFAOYSA-N
XLogP14.54
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole?
The IUPAC name of 5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole (CID 70882390) is 5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole.
What is the SMILES notation for 5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole?
The canonical SMILES for 5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole is CCC(C)(C)Oc1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ncccc43)cc(-n3c4ccccc4c4ncccc43)c2)cc1.
What is the InChIKey of 5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole?
The InChIKey is RODGSHOESFSXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48N4O/c1-7-55(5,6)60-53-45(37-17-9-8-10-18-37)33-40(54(2,3)4)34-46(53)38-27-25-36(26-28-38)39-31-41(58-47-21-13-11-19-43(47)51-49(58)23-15-29-56-51)35-42(32-39)59-48-22-14-12-20-44(48)52-50(59)24-16-30-57-52/h8-35H,7H2,1-6H3.
What are the key properties of 5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole?
5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole has a molecular weight of 781.02 g/mol, XLogP of 14.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[5-tert-butyl-2-(2-methylbutan-2-yloxy)-3-phenylphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole is sourced from PubChem (CID 70882390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).