12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine

C99H69N3O4 — CID 138735258

About 12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine

12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine (PubChem CID 138735258) has the molecular formula C99H69N3O4 and a molecular weight of 1364.66 g/mol. Its IUPAC name is 12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine.

Molecular Properties

• Compound Name: 12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine
• PubChem CID: 138735258
• Molecular Formula: C99H69N3O4
• Molecular Weight: 1364.66 g/mol
• Exact Mass: 1363.53
• IUPAC Name: 12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine
• SMILES: CC(C)(C)c1cccc2c1oc1c(N(c3ccc(-c4ccccc4)cc3)c3cc4c(c5c3oc3ccccc35)-c3c(cc(N(c5ccc(-c6ccccc6)cc5)c5cccc6c5oc5c(C(C)(C)C)cccc56)c5c3oc3ccccc35)C43c4ccccc4-n4c5ccccc5c5cccc3c54)cccc12
• InChI: InChI=1S/C99H69N3O4/c1-97(2,3)74-40-22-34-66-68-36-24-44-80(93(68)105-91(66)74)100(62-52-48-60(49-53-62)58-26-9-7-10-27-58)82-56-77-89(96-86(82)70-31-14-19-46-84(70)104-96)88-76(99(77)72-38-16-18-43-79(72)102-78-42-17-13-30-64(78)65-33-21-39-73(99)90(65)102)57-83(95-87(88)71-32-15-20-47-85(71)103-95)101(63-54-50-61(51-55-63)59-28-11-8-12-29-59)81-45-25-37-69-67-35-23-41-75(98(4,5)6)92(67)106-94(69)81/h7-57H,1-6H3
• InChIKey: GWECWWHKJIKFGP-UHFFFAOYSA-N
• XLogP: 27.93
• TPSA: 63.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1364.66
LogP ≤ 5	27.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine?

The IUPAC name of 12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine (CID 138735258) is 12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine.

What is the SMILES notation for 12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine?

The canonical SMILES for 12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine is CC(C)(C)c1cccc2c1oc1c(N(c3ccc(-c4ccccc4)cc3)c3cc4c(c5c3oc3ccccc35)-c3c(cc(N(c5ccc(-c6ccccc6)cc5)c5cccc6c5oc5c(C(C)(C)C)cccc56)c5c3oc3ccccc35)C43c4ccccc4-n4c5ccccc5c5cccc3c54)cccc12.

What is the InChIKey of 12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine?

The InChIKey is GWECWWHKJIKFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H69N3O4/c1-97(2,3)74-40-22-34-66-68-36-24-44-80(93(68)105-91(66)74)100(62-52-48-60(49-53-62)58-26-9-7-10-27-58)82-56-77-89(96-86(82)70-31-14-19-46-84(70)104-96)88-76(99(77)72-38-16-18-43-79(72)102-78-42-17-13-30-64(78)65-33-21-39-73(99)90(65)102)57-83(95-87(88)71-32-15-20-47-85(71)103-95)101(63-54-50-61(51-55-63)59-28-11-8-12-29-59)81-45-25-37-69-67-35-23-41-75(98(4,5)6)92(67)106-94(69)81/h7-57H,1-6H3.

What are the key properties of 12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine?

12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine has a molecular weight of 1364.66 g/mol, XLogP of 27.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N',18-N'-bis(6-tert-butyldibenzofuran-4-yl)-12-N',18-N'-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine is sourced from PubChem (CID 138735258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).