2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]

C100H60N4O2 — CID 160644567

IUPAC2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]
SMILESc1ccc2c(c1)Oc1cccc3c1N2c1ccccc1C31c2cc(-c3c4ccccc4cc4ccccc34)ccc2-c2ccc(-c3c4ccccc4cc4ccccc34)cc21.c1cncc(-c2ccc3c(c2)C2(c4cc(-c5cccnc5)ccc4-3)c3ccccc3N3c4ccccc4Oc4cccc2c43)c1
InChIInChI=1S/C59H35NO.C41H25N3O/c1-5-18-42-36(14-1)32-37-15-2-6-19-43(37)56(42)40-28-30-46-47-31-29-41(57-44-20-7-3-16-38(44)33-39-17-4-8-21-45(39)57)35-51(47)59(50(46)34-40)48-22-9-10-24-52(48)60-53-25-11-12-26-54(53)61-55-27-13-23-49(59)58(55)60;1-2-12-36-32(10-1)41(33-11-5-15-39-40(33)44(36)37-13-3-4-14-38(37)45-39)34-22-26(28-8-6-20-42-24-28)16-18-30(34)31-19-17-27(23-35(31)41)29-9-7-21-43-25-29/h1-35H;1-25H
InChIKeyRJPSCNGKHSIXHA-UHFFFAOYSA-N
MW1349.61 g/mol
LogP25.95
Rot. Bonds4

About 2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]

2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene] (PubChem CID 160644567) has the molecular formula C100H60N4O2 and a molecular weight of 1349.61 g/mol. Its IUPAC name is 2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene].

Molecular Properties

Compound Name2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]
PubChem CID160644567
Molecular FormulaC100H60N4O2
Molecular Weight1349.61 g/mol
Exact Mass1348.47
IUPAC Name2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]
SMILESc1ccc2c(c1)Oc1cccc3c1N2c1ccccc1C31c2cc(-c3c4ccccc4cc4ccccc34)ccc2-c2ccc(-c3c4ccccc4cc4ccccc34)cc21.c1cncc(-c2ccc3c(c2)C2(c4cc(-c5cccnc5)ccc4-3)c3ccccc3N3c4ccccc4Oc4cccc2c43)c1
InChIInChI=1S/C59H35NO.C41H25N3O/c1-5-18-42-36(14-1)32-37-15-2-6-19-43(37)56(42)40-28-30-46-47-31-29-41(57-44-20-7-3-16-38(44)33-39-17-4-8-21-45(39)57)35-51(47)59(50(46)34-40)48-22-9-10-24-52(48)60-53-25-11-12-26-54(53)61-55-27-13-23-49(59)58(55)60;1-2-12-36-32(10-1)41(33-11-5-15-39-40(33)44(36)37-13-3-4-14-38(37)45-39)34-22-26(28-8-6-20-42-24-28)16-18-30(34)31-19-17-27(23-35(31)41)29-9-7-21-43-25-29/h1-35H;1-25H
InChIKeyRJPSCNGKHSIXHA-UHFFFAOYSA-N
XLogP25.95
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001349.61
LogP ≤ 525.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]?
The IUPAC name of 2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene] (CID 160644567) is 2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene].
What is the SMILES notation for 2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]?
The canonical SMILES for 2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene] is c1ccc2c(c1)Oc1cccc3c1N2c1ccccc1C31c2cc(-c3c4ccccc4cc4ccccc34)ccc2-c2ccc(-c3c4ccccc4cc4ccccc34)cc21.c1cncc(-c2ccc3c(c2)C2(c4cc(-c5cccnc5)ccc4-3)c3ccccc3N3c4ccccc4Oc4cccc2c43)c1.
What is the InChIKey of 2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]?
The InChIKey is RJPSCNGKHSIXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35NO.C41H25N3O/c1-5-18-42-36(14-1)32-37-15-2-6-19-43(37)56(42)40-28-30-46-47-31-29-41(57-44-20-7-3-16-38(44)33-39-17-4-8-21-45(39)57)35-51(47)59(50(46)34-40)48-22-9-10-24-52(48)60-53-25-11-12-26-54(53)61-55-27-13-23-49(59)58(55)60;1-2-12-36-32(10-1)41(33-11-5-15-39-40(33)44(36)37-13-3-4-14-38(37)45-39)34-22-26(28-8-6-20-42-24-28)16-18-30(34)31-19-17-27(23-35(31)41)29-9-7-21-43-25-29/h1-35H;1-25H.
What are the key properties of 2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]?
2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene] has a molecular weight of 1349.61 g/mol, XLogP of 25.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-di(anthracen-9-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene];2',7'-dipyridin-3-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene] is sourced from PubChem (CID 160644567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).