7-N-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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

C72H62N2O — CID 168753370

About 7-N-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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 168753370) has the molecular formula C72H62N2O and a molecular weight of 971.30 g/mol. Its IUPAC name is 7-N-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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: 168753370
• Molecular Formula: C72H62N2O
• Molecular Weight: 971.30 g/mol
• Exact Mass: 970.49
• IUPAC Name: 7-N-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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(c5ccccc5-c5ccccc5)c5ccccc5-c5ccc(C(C)C)cc5)ccc3cc24)cc1
• InChI: InChI=1S/C72H62N2O/c1-47(2)49-25-29-52(30-26-49)63-20-11-14-22-67(63)73(59-39-35-58(36-40-59)72(5,6)7)60-37-33-54-43-65-66-44-55-34-38-61(42-57(55)46-71(66)75-70(65)45-56(54)41-60)74(68-23-15-12-19-62(68)51-17-9-8-10-18-51)69-24-16-13-21-64(69)53-31-27-50(28-32-53)48(3)4/h8-48H,1-7H3
• InChIKey: UGOSLXPRJNGZLI-UHFFFAOYSA-N
• XLogP: 21.38
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.30
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-N-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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 168753370) is 7-N-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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(c5ccccc5-c5ccccc5)c5ccccc5-c5ccc(C(C)C)cc5)ccc3cc24)cc1.

What is the InChIKey of 7-N-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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 UGOSLXPRJNGZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62N2O/c1-47(2)49-25-29-52(30-26-49)63-20-11-14-22-67(63)73(59-39-35-58(36-40-59)72(5,6)7)60-37-33-54-43-65-66-44-55-34-38-61(42-57(55)46-71(66)75-70(65)45-56(54)41-60)74(68-23-15-12-19-62(68)51-17-9-8-10-18-51)69-24-16-13-21-64(69)53-31-27-50(28-32-53)48(3)4/h8-48H,1-7H3.

What are the key properties of 7-N-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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 971.30 g/mol, XLogP of 21.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[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 168753370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).