3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C64H36N2 — CID 155334642

IUPAC3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILESc1ccc2c(-c3c4cccc(-c5cccc6c7cccc8c9ccccc9n(c56)c87)c4cc4c(-c5cccc6c7cccc8c9ccccc9n(c56)c87)cccc34)c3ccccc3cc2c1
InChIInChI=1S/C64H36N2/c1-3-17-39-37(15-1)35-38-16-2-4-18-40(38)59(39)60-45-23-9-21-41(47-25-11-29-51-53-31-13-27-49-43-19-5-7-33-57(43)65(61(47)51)63(49)53)55(45)36-56-42(22-10-24-46(56)60)48-26-12-30-52-54-32-14-28-50-44-20-6-8-34-58(44)66(62(48)52)64(50)54/h1-36H
InChIKeyHRAVMJMQITWQKH-UHFFFAOYSA-N
MW833.01 g/mol
LogP17.60
Rot. Bonds3

About 3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 155334642) has the molecular formula C64H36N2 and a molecular weight of 833.01 g/mol. Its IUPAC name is 3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
PubChem CID155334642
Molecular FormulaC64H36N2
Molecular Weight833.01 g/mol
Exact Mass832.29
IUPAC Name3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILESc1ccc2c(-c3c4cccc(-c5cccc6c7cccc8c9ccccc9n(c56)c87)c4cc4c(-c5cccc6c7cccc8c9ccccc9n(c56)c87)cccc34)c3ccccc3cc2c1
InChIInChI=1S/C64H36N2/c1-3-17-39-37(15-1)35-38-16-2-4-18-40(38)59(39)60-45-23-9-21-41(47-25-11-29-51-53-31-13-27-49-43-19-5-7-33-57(43)65(61(47)51)63(49)53)55(45)36-56-42(22-10-24-46(56)60)48-26-12-30-52-54-32-14-28-50-44-20-6-8-34-58(44)66(62(48)52)64(50)54/h1-36H
InChIKeyHRAVMJMQITWQKH-UHFFFAOYSA-N
XLogP17.60
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.01
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 155334642) is 3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is c1ccc2c(-c3c4cccc(-c5cccc6c7cccc8c9ccccc9n(c56)c87)c4cc4c(-c5cccc6c7cccc8c9ccccc9n(c56)c87)cccc34)c3ccccc3cc2c1.
What is the InChIKey of 3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The InChIKey is HRAVMJMQITWQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N2/c1-3-17-39-37(15-1)35-38-16-2-4-18-40(38)59(39)60-45-23-9-21-41(47-25-11-29-51-53-31-13-27-49-43-19-5-7-33-57(43)65(61(47)51)63(49)53)55(45)36-56-42(22-10-24-46(56)60)48-26-12-30-52-54-32-14-28-50-44-20-6-8-34-58(44)66(62(48)52)64(50)54/h1-36H.
What are the key properties of 3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 833.01 g/mol, XLogP of 17.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 155334642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).