4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]

C120H68N6O3S — CID 146615806

About 4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]

4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene] (PubChem CID 146615806) has the molecular formula C120H68N6O3S and a molecular weight of 1673.97 g/mol. Its IUPAC name is 4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene].

Molecular Properties

• Compound Name: 4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]
• PubChem CID: 146615806
• Molecular Formula: C120H68N6O3S
• Molecular Weight: 1673.97 g/mol
• Exact Mass: 1672.51
• IUPAC Name: 4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]
• SMILES: c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c6c(ccc45)C4(c5ccccc5Oc5c(-c7ccc8c(c7)nc(-c7ccc(-c9cc(-c%10cccc%11oc%12ccccc%12c%10%11)nc(-c%10ccccc%10)n9)cc7)c7ccc9c(c78)-c7ccccc7C97c8ccccc8Oc8ccccc87)cccc54)c4ccccc4-6)cc3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C120H68N6O3S/c1-3-26-73(27-4-1)117-123-97(67-100(125-117)82-37-25-50-106-108(82)85-34-10-18-46-102(85)127-106)69-54-58-72(59-55-69)114-87-62-64-93-111(79-31-7-12-39-88(79)119(93)90-41-14-19-47-103(90)128-104-48-20-15-42-91(104)119)110(87)83-61-60-75(66-99(83)122-114)76-35-24-44-95-115(76)129-105-49-21-16-43-92(105)120(95)89-40-13-8-32-80(89)112-94(120)65-63-86-109(112)81-33-9-17-45-96(81)121-113(86)71-56-52-70(53-57-71)98-68-101(126-118(124-98)74-28-5-2-6-29-74)84-38-23-36-78-77-30-11-22-51-107(77)130-116(78)84/h1-68H
• InChIKey: MKFHKGGBSMAPRV-UHFFFAOYSA-N
• XLogP: 30.88
• TPSA: 108.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1673.97
LogP ≤ 5	30.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]?

The IUPAC name of 4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene] (CID 146615806) is 4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene].

What is the SMILES notation for 4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]?

The canonical SMILES for 4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene] is c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c6c(ccc45)C4(c5ccccc5Oc5c(-c7ccc8c(c7)nc(-c7ccc(-c9cc(-c%10cccc%11oc%12ccccc%12c%10%11)nc(-c%10ccccc%10)n9)cc7)c7ccc9c(c78)-c7ccccc7C97c8ccccc8Oc8ccccc87)cccc54)c4ccccc4-6)cc3)cc(-c3cccc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]?

The InChIKey is MKFHKGGBSMAPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H68N6O3S/c1-3-26-73(27-4-1)117-123-97(67-100(125-117)82-37-25-50-106-108(82)85-34-10-18-46-102(85)127-106)69-54-58-72(59-55-69)114-87-62-64-93-111(79-31-7-12-39-88(79)119(93)90-41-14-19-47-103(90)128-104-48-20-15-42-91(104)119)110(87)83-61-60-75(66-99(83)122-114)76-35-24-44-95-115(76)129-105-49-21-16-43-92(105)120(95)89-40-13-8-32-80(89)112-94(120)65-63-86-109(112)81-33-9-17-45-96(81)121-113(86)71-56-52-70(53-57-71)98-68-101(126-118(124-98)74-28-5-2-6-29-74)84-38-23-36-78-77-30-11-22-51-107(77)130-116(78)84/h1-68H.

What are the key properties of 4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]?

4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene] has a molecular weight of 1673.97 g/mol, XLogP of 30.88, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[14-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]-18-yl]-14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene] is sourced from PubChem (CID 146615806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).