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

C76H62N2O — CID 168753310

About 7-N,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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 168753310) has the molecular formula C76H62N2O and a molecular weight of 1019.35 g/mol. Its IUPAC name is 7-N,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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: 168753310
• Molecular Formula: C76H62N2O
• Molecular Weight: 1019.35 g/mol
• Exact Mass: 1018.49
• IUPAC Name: 7-N,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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(c2cccc(-c3ccccc3)c2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccccc5-c5ccccc5)c5ccccc5-c5ccc(C(C)(C)C)cc5)ccc3cc24)cc1
• InChI: InChI=1S/C76H62N2O/c1-75(2,3)60-38-32-53(33-39-60)66-27-13-16-29-70(66)77(62-25-19-24-55(44-62)51-20-9-7-10-21-51)63-42-36-56-47-68-69-48-57-37-43-64(46-59(57)50-74(69)79-73(68)49-58(56)45-63)78(71-30-17-14-26-65(71)52-22-11-8-12-23-52)72-31-18-15-28-67(72)54-34-40-61(41-35-54)76(4,5)6/h7-50H,1-6H3
• InChIKey: CKMBRSFPFFOJCB-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.35
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-N,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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 168753310) is 7-N,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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(c2cccc(-c3ccccc3)c2)c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccccc5-c5ccccc5)c5ccccc5-c5ccc(C(C)(C)C)cc5)ccc3cc24)cc1.

What is the InChIKey of 7-N,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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 CKMBRSFPFFOJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H62N2O/c1-75(2,3)60-38-32-53(33-39-60)66-27-13-16-29-70(66)77(62-25-19-24-55(44-62)51-20-9-7-10-21-51)63-42-36-56-47-68-69-48-57-37-43-64(46-59(57)50-74(69)79-73(68)49-58(56)45-63)78(71-30-17-14-26-65(71)52-22-11-8-12-23-52)72-31-18-15-28-67(72)54-34-40-61(41-35-54)76(4,5)6/h7-50H,1-6H3.

What are the key properties of 7-N,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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 1019.35 g/mol, XLogP of 22.09, 10 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[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-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 168753310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).