5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine

C80H77N3O — CID 146209884

About 5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine

5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine (PubChem CID 146209884) has the molecular formula C80H77N3O and a molecular weight of 1096.52 g/mol. Its IUPAC name is 5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine.

Molecular Properties

• Compound Name: 5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine
• PubChem CID: 146209884
• Molecular Formula: C80H77N3O
• Molecular Weight: 1096.52 g/mol
• Exact Mass: 1095.61
• IUPAC Name: 5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C2(c4ccccc4N4c5ccccc5Oc5cccc2c54)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c(c2-3)C(C)(C)c2ccccc2-4)cc1
• InChI: InChI=1S/C80H77N3O/c1-75(2,3)50-30-38-54(39-31-50)81(55-40-32-51(33-41-55)76(4,5)6)58-46-47-60-64(48-58)80(62-24-17-18-26-66(62)83-67-27-19-20-28-69(67)84-70-29-21-25-63(80)74(70)83)65-49-68(72-59-22-15-16-23-61(59)79(13,14)73(72)71(60)65)82(56-42-34-52(35-43-56)77(7,8)9)57-44-36-53(37-45-57)78(10,11)12/h15-49H,1-14H3
• InChIKey: SWKUPJNWPSIRHD-UHFFFAOYSA-N
• XLogP: 22.37
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.52
LogP ≤ 5	22.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine?

The IUPAC name of 5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine (CID 146209884) is 5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine.

What is the SMILES notation for 5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine?

The canonical SMILES for 5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C2(c4ccccc4N4c5ccccc5Oc5cccc2c54)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c(c2-3)C(C)(C)c2ccccc2-4)cc1.

What is the InChIKey of 5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine?

The InChIKey is SWKUPJNWPSIRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H77N3O/c1-75(2,3)50-30-38-54(39-31-50)81(55-40-32-51(33-41-55)76(4,5)6)58-46-47-60-64(48-58)80(62-24-17-18-26-66(62)83-67-27-19-20-28-69(67)84-70-29-21-25-63(80)74(70)83)65-49-68(72-59-22-15-16-23-61(59)79(13,14)73(72)71(60)65)82(56-42-34-52(35-43-56)77(7,8)9)57-44-36-53(37-45-57)78(10,11)12/h15-49H,1-14H3.

What are the key properties of 5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine?

5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine has a molecular weight of 1096.52 g/mol, XLogP of 22.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-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-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine is sourced from PubChem (CID 146209884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).