7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

C66H50N2O — CID 168753229

About 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (PubChem CID 168753229) has the molecular formula C66H50N2O and a molecular weight of 887.14 g/mol. Its IUPAC name is 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.

Molecular Properties

• Compound Name: 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
• PubChem CID: 168753229
• Molecular Formula: C66H50N2O
• Molecular Weight: 887.14 g/mol
• Exact Mass: 886.39
• IUPAC Name: 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
• SMILES: CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5cccc(-c6ccccc6)c5)c5ccccc5-c5ccccc5)ccc3cc24)cc1
• InChI: InChI=1S/C66H50N2O/c1-66(2,3)53-34-30-47(31-35-53)59-27-14-15-28-62(59)67(54-23-11-6-12-24-54)56-36-32-49-41-60-61-42-50-33-37-57(40-52(50)44-65(61)69-64(60)43-51(49)39-56)68(55-25-17-22-48(38-55)45-18-7-4-8-19-45)63-29-16-13-26-58(63)46-20-9-5-10-21-46/h4-44H,1-3H3
• InChIKey: JSRHJNJOPHGABW-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.14
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

The IUPAC name of 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (CID 168753229) is 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.

What is the SMILES notation for 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

The canonical SMILES for 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5cccc(-c6ccccc6)c5)c5ccccc5-c5ccccc5)ccc3cc24)cc1.

What is the InChIKey of 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

The InChIKey is JSRHJNJOPHGABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N2O/c1-66(2,3)53-34-30-47(31-35-53)59-27-14-15-28-62(59)67(54-23-11-6-12-24-54)56-36-32-49-41-60-61-42-50-33-37-57(40-52(50)44-65(61)69-64(60)43-51(49)39-56)68(55-25-17-22-48(38-55)45-18-7-4-8-19-45)63-29-16-13-26-58(63)46-20-9-5-10-21-46/h4-44H,1-3H3.

What are the key properties of 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine has a molecular weight of 887.14 g/mol, XLogP of 19.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is sourced from PubChem (CID 168753229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).