10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene

C107H58Br3N7O — CID 167698574

About 10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene

10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene (PubChem CID 167698574) has the molecular formula C107H58Br3N7O and a molecular weight of 1697.40 g/mol. Its IUPAC name is 10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene.

Molecular Properties

• Compound Name: 10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene
• PubChem CID: 167698574
• Molecular Formula: C107H58Br3N7O
• Molecular Weight: 1697.40 g/mol
• Exact Mass: 1693.23
• IUPAC Name: 10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene
• SMILES: Brc1cc2c3cccc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc(c43)n3c4ccccc4c(c1)c23.Brc1cc2c3cccc4cccc(c43)n3c4ccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6Oc6ccccc65)cc4c(c1)c23.[C-]#[N+]c1cc2cc(Br)cc3c4cccc5c6ccccc6n(c(c1)c23)c45
• InChI: InChI=1S/C47H26BrNO.C37H21BrN4.C23H11BrN2/c48-30-25-35-32-12-7-9-27-10-8-16-42(45(27)32)49-41-22-20-29(24-34(41)36(26-30)46(35)49)28-19-21-38-33(23-28)31-11-1-2-13-37(31)47(38)39-14-3-5-17-43(39)50-44-18-6-4-15-40(44)47;38-24-20-29-25-14-7-8-17-31(25)42-32-19-18-28(26-15-9-16-27(33(26)32)30(21-24)34(29)42)37-40-35(22-10-3-1-4-11-22)39-36(41-37)23-12-5-2-6-13-23;1-25-15-10-13-9-14(24)11-19-18-7-4-6-17-16-5-2-3-8-20(16)26(23(17)18)21(12-15)22(13)19/h1-26H;1-21H;2-12H
• InChIKey: YAJFEKDLKMCUMX-UHFFFAOYSA-N
• XLogP: 30.13
• TPSA: 65.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1697.40
LogP ≤ 5	30.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene?

The IUPAC name of 10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene (CID 167698574) is 10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene.

What is the SMILES notation for 10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene?

The canonical SMILES for 10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene is Brc1cc2c3cccc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc(c43)n3c4ccccc4c(c1)c23.Brc1cc2c3cccc4cccc(c43)n3c4ccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6Oc6ccccc65)cc4c(c1)c23.[C-]#[N+]c1cc2cc(Br)cc3c4cccc5c6ccccc6n(c(c1)c23)c45.

What is the InChIKey of 10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene?

The InChIKey is YAJFEKDLKMCUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26BrNO.C37H21BrN4.C23H11BrN2/c48-30-25-35-32-12-7-9-27-10-8-16-42(45(27)32)49-41-22-20-29(24-34(41)36(26-30)46(35)49)28-19-21-38-33(23-28)31-11-1-2-13-37(31)47(38)39-14-3-5-17-43(39)50-44-18-6-4-15-40(44)47;38-24-20-29-25-14-7-8-17-31(25)42-32-19-18-28(26-15-9-16-27(33(26)32)30(21-24)34(29)42)37-40-35(22-10-3-1-4-11-22)39-36(41-37)23-12-5-2-6-13-23;1-25-15-10-13-9-14(24)11-19-18-7-4-6-17-16-5-2-3-8-20(16)26(23(17)18)21(12-15)22(13)19/h1-26H;1-21H;2-12H.

What are the key properties of 10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene?

10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene has a molecular weight of 1697.40 g/mol, XLogP of 30.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-bromo-18-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene;10-bromo-5-spiro[fluorene-9,9'-xanthene]-3-yl-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene is sourced from PubChem (CID 167698574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).