20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

C53H34N2 — CID 90148288

IUPAC20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4ccccc34)cnc2-c2nc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C53H34N2/c1-53(2)45-28-33(30-54-51(45)52-46(53)29-44-38-21-8-7-19-36(38)37-20-9-14-26-43(37)50(44)55-52)47-39-22-10-12-24-41(39)49(42-25-13-11-23-40(42)47)48-34-17-5-3-15-31(34)27-32-16-4-6-18-35(32)48/h3-30H,1-2H3
InChIKeyHIPIZYCWERSZJO-UHFFFAOYSA-N
MW698.87 g/mol
LogP14.19
Rot. Bonds2

About 20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 90148288) has the molecular formula C53H34N2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
PubChem CID90148288
Molecular FormulaC53H34N2
Molecular Weight698.87 g/mol
Exact Mass698.27
IUPAC Name20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4ccccc34)cnc2-c2nc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C53H34N2/c1-53(2)45-28-33(30-54-51(45)52-46(53)29-44-38-21-8-7-19-36(38)37-20-9-14-26-43(37)50(44)55-52)47-39-22-10-12-24-41(39)49(42-25-13-11-23-40(42)47)48-34-17-5-3-15-31(34)27-32-16-4-6-18-35(32)48/h3-30H,1-2H3
InChIKeyHIPIZYCWERSZJO-UHFFFAOYSA-N
XLogP14.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 90148288) is 20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is CC1(C)c2cc(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4ccccc34)cnc2-c2nc3c4ccccc4c4ccccc4c3cc21.
What is the InChIKey of 20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The InChIKey is HIPIZYCWERSZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2/c1-53(2)45-28-33(30-54-51(45)52-46(53)29-44-38-21-8-7-19-36(38)37-20-9-14-26-43(37)50(44)55-52)47-39-22-10-12-24-41(39)49(42-25-13-11-23-40(42)47)48-34-17-5-3-15-31(34)27-32-16-4-6-18-35(32)48/h3-30H,1-2H3.
What are the key properties of 20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 698.87 g/mol, XLogP of 14.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(10-anthracen-9-ylanthracen-9-yl)-23,23-dimethyl-15,18-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 90148288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).