[9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone

C99H64N8O — CID 123857873

About [9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone

[9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone (PubChem CID 123857873) has the molecular formula C99H64N8O and a molecular weight of 1381.66 g/mol. Its IUPAC name is [9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone.

Molecular Properties

• Compound Name: [9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
• PubChem CID: 123857873
• Molecular Formula: C99H64N8O
• Molecular Weight: 1381.66 g/mol
• Exact Mass: 1380.52
• IUPAC Name: [9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
• SMILES: CC1(C)c2cc(-c3ccc4c5c3c3ccncc3n5-c3ccc(C(=O)c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc3C4(C)C)ncc2-n2c3ccc(-n4c5ccccc5c5ccc(-c6ccccc6)cc54)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc1c32
• InChI: InChI=1S/C99H64N8O/c1-97(2)78-43-42-71(90-72-46-47-100-55-88(72)107(92(78)90)86-44-38-62(50-80(86)97)93(108)61-37-40-68-67-30-16-20-34-77(67)99(79(68)49-61)75-32-18-14-28-65(75)66-29-15-19-33-76(66)99)83-54-81-89(56-101-83)106-85-45-39-64(105-84-35-21-17-31-69(84)70-41-36-60(52-87(70)105)57-22-8-5-9-23-57)53-73(85)74-48-63(51-82(91(74)106)98(81,3)4)96-103-94(58-24-10-6-11-25-58)102-95(104-96)59-26-12-7-13-27-59/h5-56H,1-4H3
• InChIKey: ACBUVNJDUHNMTA-UHFFFAOYSA-N
• XLogP: 23.14
• TPSA: 96.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1381.66
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?

The IUPAC name of [9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone (CID 123857873) is [9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone.

What is the SMILES notation for [9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?

The canonical SMILES for [9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone is CC1(C)c2cc(-c3ccc4c5c3c3ccncc3n5-c3ccc(C(=O)c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc3C4(C)C)ncc2-n2c3ccc(-n4c5ccccc5c5ccc(-c6ccccc6)cc54)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc1c32.

What is the InChIKey of [9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?

The InChIKey is ACBUVNJDUHNMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H64N8O/c1-97(2)78-43-42-71(90-72-46-47-100-55-88(72)107(92(78)90)86-44-38-62(50-80(86)97)93(108)61-37-40-68-67-30-16-20-34-77(67)99(79(68)49-61)75-32-18-14-28-65(75)66-29-15-19-33-76(66)99)83-54-81-89(56-101-83)106-85-45-39-64(105-84-35-21-17-31-69(84)70-41-36-60(52-87(70)105)57-22-8-5-9-23-57)53-73(85)74-48-63(51-82(91(74)106)98(81,3)4)96-103-94(58-24-10-6-11-25-58)102-95(104-96)59-26-12-7-13-27-59/h5-56H,1-4H3.

What are the key properties of [9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?

[9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone has a molecular weight of 1381.66 g/mol, XLogP of 23.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-5-(2-phenylcarbazol-9-yl)-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-16-yl]-13,13-dimethyl-1,4-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14(19),15,17-nonaen-16-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone is sourced from PubChem (CID 123857873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).