9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine

C84H79N3O — CID 146209881

About 9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine

9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine (PubChem CID 146209881) has the molecular formula C84H79N3O and a molecular weight of 1146.58 g/mol. Its IUPAC name is 9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine.

Molecular Properties

• Compound Name: 9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine
• PubChem CID: 146209881
• Molecular Formula: C84H79N3O
• Molecular Weight: 1146.58 g/mol
• Exact Mass: 1145.62
• IUPAC Name: 9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2-c2ccccc2C4(C)C)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4ccccc24)C32c3ccccc3N3c4ccccc4Oc4cccc2c43)cc1
• InChI: InChI=1S/C84H79N3O/c1-79(2,3)52-34-42-56(43-35-52)85(57-44-36-53(37-45-57)80(4,5)6)70-50-66-74(61-25-16-15-24-60(61)70)76-67(84(66)64-28-19-20-30-68(64)87-69-31-21-22-32-72(69)88-73-33-23-29-65(84)78(73)87)51-71(75-62-26-17-18-27-63(62)83(13,14)77(75)76)86(58-46-38-54(39-47-58)81(7,8)9)59-48-40-55(41-49-59)82(10,11)12/h15-51H,1-14H3
• InChIKey: BGWDCPRVVLXUOT-UHFFFAOYSA-N
• XLogP: 23.53
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.58
LogP ≤ 5	23.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine?

The IUPAC name of 9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine (CID 146209881) is 9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine.

What is the SMILES notation for 9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine?

The canonical SMILES for 9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2-c2ccccc2C4(C)C)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4ccccc24)C32c3ccccc3N3c4ccccc4Oc4cccc2c43)cc1.

What is the InChIKey of 9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine?

The InChIKey is BGWDCPRVVLXUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H79N3O/c1-79(2,3)52-34-42-56(43-35-52)85(57-44-36-53(37-45-57)80(4,5)6)70-50-66-74(61-25-16-15-24-60(61)70)76-67(84(66)64-28-19-20-30-68(64)87-69-31-21-22-32-72(69)88-73-33-23-29-65(84)78(73)87)51-71(75-62-26-17-18-27-63(62)83(13,14)77(75)76)86(58-46-38-54(39-47-58)81(7,8)9)59-48-40-55(41-49-59)82(10,11)12/h15-51H,1-14H3.

What are the key properties of 9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine?

9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine has a molecular weight of 1146.58 g/mol, XLogP of 23.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine is sourced from PubChem (CID 146209881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).