7-N,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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

C71H68N2O — CID 168753289

About 7-N,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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 168753289) has the molecular formula C71H68N2O and a molecular weight of 965.34 g/mol. Its IUPAC name is 7-N,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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: 168753289
• Molecular Formula: C71H68N2O
• Molecular Weight: 965.34 g/mol
• Exact Mass: 964.53
• IUPAC Name: 7-N,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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)c1ccc(-c2ccccc2N(c2ccc(C(C)(C)C)cc2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccc(C(C)(C)C)cc5)c5ccccc5-c5ccc(C(C)(C)C)cc5)ccc3cc24)cc1
• InChI: InChI=1S/C71H68N2O/c1-46(2)47-20-22-48(23-21-47)61-16-12-14-18-65(61)72(57-36-30-55(31-37-57)70(6,7)8)59-34-26-50-42-63-64-43-51-27-35-60(41-53(51)45-68(64)74-67(63)44-52(50)40-59)73(58-38-32-56(33-39-58)71(9,10)11)66-19-15-13-17-62(66)49-24-28-54(29-25-49)69(3,4)5/h12-46H,1-11H3
• InChIKey: NMUILVVGBOOYDI-UHFFFAOYSA-N
• XLogP: 21.18
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.34
LogP ≤ 5	21.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-N,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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 168753289) is 7-N,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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)c1ccc(-c2ccccc2N(c2ccc(C(C)(C)C)cc2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccc(C(C)(C)C)cc5)c5ccccc5-c5ccc(C(C)(C)C)cc5)ccc3cc24)cc1.

What is the InChIKey of 7-N,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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 NMUILVVGBOOYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H68N2O/c1-46(2)47-20-22-48(23-21-47)61-16-12-14-18-65(61)72(57-36-30-55(31-37-57)70(6,7)8)59-34-26-50-42-63-64-43-51-27-35-60(41-53(51)45-68(64)74-67(63)44-52(50)40-59)73(58-38-32-56(33-39-58)71(9,10)11)66-19-15-13-17-62(66)49-24-28-54(29-25-49)69(3,4)5/h12-46H,1-11H3.

What are the key properties of 7-N,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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 965.34 g/mol, XLogP of 21.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N,17-N-bis(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-[2-(4-propan-2-ylphenyl)phenyl]-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 168753289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).