21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene]

C118H70N4O2S — CID 146615898

About 21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene]

21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene] (PubChem CID 146615898) has the molecular formula C118H70N4O2S and a molecular weight of 1607.95 g/mol. Its IUPAC name is 21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene].

Molecular Properties

• Compound Name: 21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene]
• PubChem CID: 146615898
• Molecular Formula: C118H70N4O2S
• Molecular Weight: 1607.95 g/mol
• Exact Mass: 1606.52
• IUPAC Name: 21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene]
• SMILES: C1=CC2=C(c3ccc(-c4ccccc4)cc3)c3ccccc3C(c3cccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccc(-c5ccc(-c7nc(-c8cccc(-c9nc%10ccccc%10c%10cc%11c(cc9%10)-c9ccccc9C%119c%10ccccc%10Oc%10ccccc%109)c8)c8sc9ccccc9c8n7)cc5)cc4C64c5ccccc5Oc5ccccc54)c3)C2C=C1
• InChI: InChI=1S/C118H70N4O2S/c1-2-26-69(27-3-1)70-52-56-72(57-53-70)109-83-35-4-6-37-85(83)110(86-38-7-5-36-84(86)109)75-28-24-29-76(62-75)111-93-66-91-80-61-60-74(64-99(80)118(101(91)68-89(93)82-34-10-17-45-102(82)119-111)97-43-15-21-49-106(97)124-107-50-22-16-44-98(107)118)71-54-58-73(59-55-71)116-121-113(115-114(122-116)87-39-11-23-51-108(87)125-115)78-31-25-30-77(63-78)112-92-65-90-79-32-8-12-40-94(79)117(100(90)67-88(92)81-33-9-18-46-103(81)120-112)95-41-13-19-47-104(95)123-105-48-20-14-42-96(105)117/h1-68,85,110H
• InChIKey: CNOQNKMSZSUODN-UHFFFAOYSA-N
• XLogP: 29.88
• TPSA: 70.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1607.95
LogP ≤ 5	29.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene]?

The IUPAC name of 21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene] (CID 146615898) is 21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene].

What is the SMILES notation for 21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene]?

The canonical SMILES for 21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene] is C1=CC2=C(c3ccc(-c4ccccc4)cc3)c3ccccc3C(c3cccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccc(-c5ccc(-c7nc(-c8cccc(-c9nc%10ccccc%10c%10cc%11c(cc9%10)-c9ccccc9C%119c%10ccccc%10Oc%10ccccc%109)c8)c8sc9ccccc9c8n7)cc5)cc4C64c5ccccc5Oc5ccccc54)c3)C2C=C1.

What is the InChIKey of 21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene]?

The InChIKey is CNOQNKMSZSUODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H70N4O2S/c1-2-26-69(27-3-1)70-52-56-72(57-53-70)109-83-35-4-6-37-85(83)110(86-38-7-5-36-84(86)109)75-28-24-29-76(62-75)111-93-66-91-80-61-60-74(64-99(80)118(101(91)68-89(93)82-34-10-17-45-102(82)119-111)97-43-15-21-49-106(97)124-107-50-22-16-44-98(107)118)71-54-58-73(59-55-71)116-121-113(115-114(122-116)87-39-11-23-51-108(87)125-115)78-31-25-30-77(63-78)112-92-65-90-79-32-8-12-40-94(79)117(100(90)67-88(92)81-33-9-18-46-103(81)120-112)95-41-13-19-47-104(95)123-105-48-20-14-42-96(105)117/h1-68,85,110H.

What are the key properties of 21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene]?

21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene] has a molecular weight of 1607.95 g/mol, XLogP of 29.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-[10-(4-phenylphenyl)-8a,9-dihydroanthracen-9-yl]phenyl]-7-[4-[4-(3-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-10,9'-xanthene] is sourced from PubChem (CID 146615898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).