18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one

C121H67N3O4S2 — CID 157089201

About 18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one

18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one (PubChem CID 157089201) has the molecular formula C121H67N3O4S2 and a molecular weight of 1691.02 g/mol. Its IUPAC name is 18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one.

Molecular Properties

• Compound Name: 18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one
• PubChem CID: 157089201
• Molecular Formula: C121H67N3O4S2
• Molecular Weight: 1691.02 g/mol
• Exact Mass: 1689.46
• IUPAC Name: 18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one
• SMILES: O=c1c2cc3c(cc2n2c(=O)c4ccccc4c4cccc1c42)-c1ccccc1C31c2ccccc2-c2ccccc21.O=c1c2ccccc2c2cc(-c3ccccc3)cc3c2n1-c1cc2c(cc1S3)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.O=c1c2ccccc2c2cccc3c2n1-c1cc2c(cc1S3)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
• InChI: InChI=1S/C44H25NOS.C39H21NO2.C38H21NOS/c46-43-32-18-5-4-14-28(32)34-22-27(26-12-2-1-3-13-26)23-41-42(34)45(43)39-24-33-31-17-8-11-21-37(31)44(38(33)25-40(39)47-41)35-19-9-6-15-29(35)30-16-7-10-20-36(30)44;41-37-28-16-9-15-26-22-10-1-2-14-27(22)38(42)40(36(26)28)35-21-29-25-13-5-8-19-33(25)39(34(29)20-30(35)37)31-17-6-3-11-23(31)24-12-4-7-18-32(24)39;40-37-27-14-2-1-10-22(27)26-15-9-19-34-36(26)39(37)33-20-28-25-13-5-8-18-31(25)38(32(28)21-35(33)41-34)29-16-6-3-11-23(29)24-12-4-7-17-30(24)38/h1-25H;1-21H;1-21H
• InChIKey: AELPNIRLRBZLDI-UHFFFAOYSA-N
• XLogP: 27.47
• TPSA: 82.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1691.02
LogP ≤ 5	27.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one?

The IUPAC name of 18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one (CID 157089201) is 18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one.

What is the SMILES notation for 18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one?

The canonical SMILES for 18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one is O=c1c2cc3c(cc2n2c(=O)c4ccccc4c4cccc1c42)-c1ccccc1C31c2ccccc2-c2ccccc21.O=c1c2ccccc2c2cc(-c3ccccc3)cc3c2n1-c1cc2c(cc1S3)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.O=c1c2ccccc2c2cccc3c2n1-c1cc2c(cc1S3)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.

What is the InChIKey of 18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one?

The InChIKey is AELPNIRLRBZLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25NOS.C39H21NO2.C38H21NOS/c46-43-32-18-5-4-14-28(32)34-22-27(26-12-2-1-3-13-26)23-41-42(34)45(43)39-24-33-31-17-8-11-21-37(31)44(38(33)25-40(39)47-41)35-19-9-6-15-29(35)30-16-7-10-20-36(30)44;41-37-28-16-9-15-26-22-10-1-2-14-27(22)38(42)40(36(26)28)35-21-29-25-13-5-8-19-33(25)39(34(29)20-30(35)37)31-17-6-3-11-23(31)24-12-4-7-18-32(24)39;40-37-27-14-2-1-10-22(27)26-15-9-19-34-36(26)39(37)33-20-28-25-13-5-8-18-31(25)38(32(28)21-35(33)41-34)29-16-6-3-11-23(29)24-12-4-7-17-30(24)38/h1-25H;1-21H;1-21H.

What are the key properties of 18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one?

18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one has a molecular weight of 1691.02 g/mol, XLogP of 27.47, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one is sourced from PubChem (CID 157089201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).