3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline

C60H46N2 — CID 88977321

IUPAC3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline
SMILESC1=CCC(C2=C(C3=CCCC=C3)C3CC(c4cccc5cc6ccc7ccccc7c6cc45)=CN=C3c3ncc(C4=c5cc6c(cc5=CCC4)C=CC4=CC=CCC46)cc32)C=C1
InChIInChI=1S/C60H46N2/c1-3-15-39(16-4-1)57-55-31-45(49-23-11-19-41-29-43-27-25-37-13-7-9-21-47(37)53(43)33-51(41)49)35-61-59(55)60-56(58(57)40-17-5-2-6-18-40)32-46(36-62-60)50-24-12-20-42-30-44-28-26-38-14-8-10-22-48(38)54(44)34-52(42)50/h1,3-5,7-10,12-15,17-20,22,24-31,33-36,39,47,56H,2,6,11,16,21,23,32H2
InChIKeyOOMYOFMYBOXCMY-UHFFFAOYSA-N
MW795.04 g/mol
LogP13.34
Rot. Bonds4

About 3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline

3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline (PubChem CID 88977321) has the molecular formula C60H46N2 and a molecular weight of 795.04 g/mol. Its IUPAC name is 3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline.

Molecular Properties

Compound Name3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline
PubChem CID88977321
Molecular FormulaC60H46N2
Molecular Weight795.04 g/mol
Exact Mass794.37
IUPAC Name3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline
SMILESC1=CCC(C2=C(C3=CCCC=C3)C3CC(c4cccc5cc6ccc7ccccc7c6cc45)=CN=C3c3ncc(C4=c5cc6c(cc5=CCC4)C=CC4=CC=CCC46)cc32)C=C1
InChIInChI=1S/C60H46N2/c1-3-15-39(16-4-1)57-55-31-45(49-23-11-19-41-29-43-27-25-37-13-7-9-21-47(37)53(43)33-51(41)49)35-61-59(55)60-56(58(57)40-17-5-2-6-18-40)32-46(36-62-60)50-24-12-20-42-30-44-28-26-38-14-8-10-22-48(38)54(44)34-52(42)50/h1,3-5,7-10,12-15,17-20,22,24-31,33-36,39,47,56H,2,6,11,16,21,23,32H2
InChIKeyOOMYOFMYBOXCMY-UHFFFAOYSA-N
XLogP13.34
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.04
LogP ≤ 513.34
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 3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline?
The IUPAC name of 3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline (CID 88977321) is 3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline.
What is the SMILES notation for 3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline?
The canonical SMILES for 3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline is C1=CCC(C2=C(C3=CCCC=C3)C3CC(c4cccc5cc6ccc7ccccc7c6cc45)=CN=C3c3ncc(C4=c5cc6c(cc5=CCC4)C=CC4=CC=CCC46)cc32)C=C1.
What is the InChIKey of 3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline?
The InChIKey is OOMYOFMYBOXCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N2/c1-3-15-39(16-4-1)57-55-31-45(49-23-11-19-41-29-43-27-25-37-13-7-9-21-47(37)53(43)33-51(41)49)35-61-59(55)60-56(58(57)40-17-5-2-6-18-40)32-46(36-62-60)50-24-12-20-42-30-44-28-26-38-14-8-10-22-48(38)54(44)34-52(42)50/h1,3-5,7-10,12-15,17-20,22,24-31,33-36,39,47,56H,2,6,11,16,21,23,32H2.
What are the key properties of 3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline?
3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline has a molecular weight of 795.04 g/mol, XLogP of 13.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline is sourced from PubChem (CID 88977321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).