4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione

C29H22N2O4 — CID 163979453

IUPAC4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione
SMILESNc1ccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)C1=C(CCCCC1)C2=O
InChIInChI=1S/C29H22N2O4/c30-20-12-10-14(22-24(20)28(34)18-7-3-1-2-6-16(18)26(22)32)15-11-13-21(31)25-23(15)27(33)17-8-4-5-9-19(17)29(25)35/h4-5,8-13H,1-3,6-7,30-31H2
InChIKeySXBXPXKAJZBSFI-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.93
Rot. Bonds1

About 4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione

4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione (PubChem CID 163979453) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione.

Molecular Properties

Compound Name4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione
PubChem CID163979453
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Name4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione
SMILESNc1ccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)C1=C(CCCCC1)C2=O
InChIInChI=1S/C29H22N2O4/c30-20-12-10-14(22-24(20)28(34)18-7-3-1-2-6-16(18)26(22)32)15-11-13-21(31)25-23(15)27(33)17-8-4-5-9-19(17)29(25)35/h4-5,8-13H,1-3,6-7,30-31H2
InChIKeySXBXPXKAJZBSFI-UHFFFAOYSA-N
XLogP4.93
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane
CID 90789335
1,2,3,4-tetrahydroanthracene-9,10-dione
CID 174898123
2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid
CID 154123925
1-amino-4-thiophen-2-ylanthracene-9,10-dione
CID 22278036
anthracene;1,2,3,4-tetrahydroanthracene-9,10-dione
CID 174264154
1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 91496752
1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene
CID 70615473
1-aminoanthracene-9,10-dione;molecular nitrogen
CID 67788391
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
N-(4-amino-9,10-dioxoanthracen-1-yl)methanesulfonamide
CID 139789292
N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide
CID 70882647
(4-amino-9,10-dioxoanthracen-1-yl) sulfite
CID 57176324

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione?
The IUPAC name of 4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione (CID 163979453) is 4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione.
What is the SMILES notation for 4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione?
The canonical SMILES for 4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione is Nc1ccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)C1=C(CCCCC1)C2=O.
What is the InChIKey of 4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione?
The InChIKey is SXBXPXKAJZBSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4/c30-20-12-10-14(22-24(20)28(34)18-7-3-1-2-6-16(18)26(22)32)15-11-13-21(31)25-23(15)27(33)17-8-4-5-9-19(17)29(25)35/h4-5,8-13H,1-3,6-7,30-31H2.
What are the key properties of 4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione?
4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione has a molecular weight of 462.51 g/mol, XLogP of 4.93, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione is sourced from PubChem (CID 163979453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).