2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine

C64H47N3S — CID 155484390

About 2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine

2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine (PubChem CID 155484390) has the molecular formula C64H47N3S and a molecular weight of 890.17 g/mol. Its IUPAC name is 2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine.

Molecular Properties

• Compound Name: 2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine
• PubChem CID: 155484390
• Molecular Formula: C64H47N3S
• Molecular Weight: 890.17 g/mol
• Exact Mass: 889.35
• IUPAC Name: 2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine
• SMILES: CC1(C)c2ccccc2N2c3cc(N(c4ccccc4)c4cc5sc6ccccc6c5cc4N(c4ccccc4)C4C=CC=CC4)ccc3C3(c4ccccc4-c4ccccc43)c3cccc1c32
• InChI: InChI=1S/C64H47N3S/c1-63(2)52-32-17-18-35-56(52)67-57-39-45(37-38-53(57)64(55-34-20-33-54(63)62(55)67)50-30-15-12-27-46(50)47-28-13-16-31-51(47)64)66(44-25-10-5-11-26-44)59-41-61-49(48-29-14-19-36-60(48)68-61)40-58(59)65(42-21-6-3-7-22-42)43-23-8-4-9-24-43/h3-23,25-41,43H,24H2,1-2H3
• InChIKey: XDVDERBMDPVNCG-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.17
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine?

The IUPAC name of 2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine (CID 155484390) is 2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine.

What is the SMILES notation for 2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine?

The canonical SMILES for 2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine is CC1(C)c2ccccc2N2c3cc(N(c4ccccc4)c4cc5sc6ccccc6c5cc4N(c4ccccc4)C4C=CC=CC4)ccc3C3(c4ccccc4-c4ccccc43)c3cccc1c32.

What is the InChIKey of 2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine?

The InChIKey is XDVDERBMDPVNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47N3S/c1-63(2)52-32-17-18-35-56(52)67-57-39-45(37-38-53(57)64(55-34-20-33-54(63)62(55)67)50-30-15-12-27-46(50)47-28-13-16-31-51(47)64)66(44-25-10-5-11-26-44)59-41-61-49(48-29-14-19-36-60(48)68-61)40-58(59)65(42-21-6-3-7-22-42)43-23-8-4-9-24-43/h3-23,25-41,43H,24H2,1-2H3.

What are the key properties of 2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine?

2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine has a molecular weight of 890.17 g/mol, XLogP of 17.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine is sourced from PubChem (CID 155484390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).