1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride

C84H82FN2O10Y- — CID 163827623

About 1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride

1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride (PubChem CID 163827623) has the molecular formula C84H82FN2O10Y- and a molecular weight of 1389.50 g/mol. Its IUPAC name is 1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride.

Molecular Properties

• Compound Name: 1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride
• PubChem CID: 163827623
• Molecular Formula: C84H82FN2O10Y-
• Molecular Weight: 1389.50 g/mol
• Exact Mass: 1388.51
• IUPAC Name: 1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride
• SMILES: C=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1cc(C(=O)C(C)(C)C)ccc1C(=O)O.CC(C)(C)C(=O)C1=CC2=CC=CC3=CC=C4C=CC=C1C4C32.CC(C)(C)C(=O)c1ccc(C(=O)[O-])c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c1.F.[H][3H].[Y]
• InChI: InChI=1S/C37H38N2O4.C26H22O5.C21H20O.FH.Y.H2/c1-37(2,3)35(40)23-12-13-24(36(41)42)27(20-23)30-28-18-21-8-4-14-38-16-6-10-25(31(21)38)33(28)43-34-26-11-7-17-39-15-5-9-22(32(26)39)19-29(30)34;1-14-5-8-18-21(11-14)31-22-13-16(27)7-10-19(22)23(18)20-12-15(24(28)26(2,3)4)6-9-17(20)25(29)30;1-21(2,3)20(22)17-12-15-8-4-6-13-10-11-14-7-5-9-16(17)19(14)18(13)15;;;/h12-13,18-20H,4-11,14-17H2,1-3H3;5-13,27H,1H2,2-4H3,(H,29,30);4-12,18-19H,1-3H3;1H;;1H/p-1/i;;;;;1+2
• InChIKey: OAWRKKJISIODPJ-FIXKXVDVSA-M
• XLogP: 12.19
• TPSA: 176.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1389.50
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride?

The IUPAC name of 1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride (CID 163827623) is 1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride.

What is the SMILES notation for 1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride?

The canonical SMILES for 1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride is C=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1cc(C(=O)C(C)(C)C)ccc1C(=O)O.CC(C)(C)C(=O)C1=CC2=CC=CC3=CC=C4C=CC=C1C4C32.CC(C)(C)C(=O)c1ccc(C(=O)[O-])c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c1.F.[H][3H].[Y].

What is the InChIKey of 1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride?

The InChIKey is OAWRKKJISIODPJ-FIXKXVDVSA-M. The full InChI is InChI=1S/C37H38N2O4.C26H22O5.C21H20O.FH.Y.H2/c1-37(2,3)35(40)23-12-13-24(36(41)42)27(20-23)30-28-18-21-8-4-14-38-16-6-10-25(31(21)38)33(28)43-34-26-11-7-17-39-15-5-9-22(32(26)39)19-29(30)34;1-14-5-8-18-21(11-14)31-22-13-16(27)7-10-19(22)23(18)20-12-15(24(28)26(2,3)4)6-9-17(20)25(29)30;1-21(2,3)20(22)17-12-15-8-4-6-13-10-11-14-7-5-9-16(17)19(14)18(13)15;;;/h12-13,18-20H,4-11,14-17H2,1-3H3;5-13,27H,1H2,2-4H3,(H,29,30);4-12,18-19H,1-3H3;1H;;1H/p-1/i;;;;;1+2.

What are the key properties of 1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride?

1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride has a molecular weight of 1389.50 g/mol, XLogP of 12.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride is sourced from PubChem (CID 163827623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).