10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine

C54H46N2 — CID 89111044

IUPAC10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine
SMILESCC1=CC=C(c2c3ccc(N4c5ccccc5Cc5ccccc54)cc3c(C3=CC=C(C)CC3)c3ccc(N4C5=C(C=CCC5)Cc5ccccc54)cc23)CC1
InChIInChI=1S/C54H46N2/c1-35-19-23-37(24-20-35)53-45-29-27-44(56-51-17-9-5-13-41(51)32-42-14-6-10-18-52(42)56)34-48(45)54(38-25-21-36(2)22-26-38)46-30-28-43(33-47(46)53)55-49-15-7-3-11-39(49)31-40-12-4-8-16-50(40)55/h3-9,11-17,19,21,23,25,27-30,33-34H,10,18,20,22,24,26,31-32H2,1-2H3
InChIKeyOFLBXJWNLBPDTB-UHFFFAOYSA-N
MW722.98 g/mol
LogP14.91
Rot. Bonds4

About 10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine

10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine (PubChem CID 89111044) has the molecular formula C54H46N2 and a molecular weight of 722.98 g/mol. Its IUPAC name is 10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine.

Molecular Properties

Compound Name10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine
PubChem CID89111044
Molecular FormulaC54H46N2
Molecular Weight722.98 g/mol
Exact Mass722.37
IUPAC Name10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine
SMILESCC1=CC=C(c2c3ccc(N4c5ccccc5Cc5ccccc54)cc3c(C3=CC=C(C)CC3)c3ccc(N4C5=C(C=CCC5)Cc5ccccc54)cc23)CC1
InChIInChI=1S/C54H46N2/c1-35-19-23-37(24-20-35)53-45-29-27-44(56-51-17-9-5-13-41(51)32-42-14-6-10-18-52(42)56)34-48(45)54(38-25-21-36(2)22-26-38)46-30-28-43(33-47(46)53)55-49-15-7-3-11-39(49)31-40-12-4-8-16-50(40)55/h3-9,11-17,19,21,23,25,27-30,33-34H,10,18,20,22,24,26,31-32H2,1-2H3
InChIKeyOFLBXJWNLBPDTB-UHFFFAOYSA-N
XLogP14.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.98
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine?
The IUPAC name of 10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine (CID 89111044) is 10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine.
What is the SMILES notation for 10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine?
The canonical SMILES for 10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine is CC1=CC=C(c2c3ccc(N4c5ccccc5Cc5ccccc54)cc3c(C3=CC=C(C)CC3)c3ccc(N4C5=C(C=CCC5)Cc5ccccc54)cc23)CC1.
What is the InChIKey of 10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine?
The InChIKey is OFLBXJWNLBPDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N2/c1-35-19-23-37(24-20-35)53-45-29-27-44(56-51-17-9-5-13-41(51)32-42-14-6-10-18-52(42)56)34-48(45)54(38-25-21-36(2)22-26-38)46-30-28-43(33-47(46)53)55-49-15-7-3-11-39(49)31-40-12-4-8-16-50(40)55/h3-9,11-17,19,21,23,25,27-30,33-34H,10,18,20,22,24,26,31-32H2,1-2H3.
What are the key properties of 10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine?
10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine has a molecular weight of 722.98 g/mol, XLogP of 14.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine is sourced from PubChem (CID 89111044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).