3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione

C62H44Br4N4O2 — CID 157088094

IUPAC3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
SMILESBrc1ccc(Br)c2nc3c(nc12)-c1ccccc1C(=C1CCCc2ccccc21)c1ccccc1-3.Nc1c(Br)ccc(Br)c1N.O=C1C(=O)c2ccccc2C(=C2CCCc3ccccc32)c2ccccc21
InChIInChI=1S/C31H20Br2N2.C25H18O2.C6H6Br2N2/c32-25-16-17-26(33)31-30(25)34-28-23-13-5-3-11-21(23)27(22-12-4-6-14-24(22)29(28)35-31)20-15-7-9-18-8-1-2-10-19(18)20;26-24-21-13-5-3-11-19(21)23(20-12-4-6-14-22(20)25(24)27)18-15-7-9-16-8-1-2-10-17(16)18;7-3-1-2-4(8)6(10)5(3)9/h1-6,8,10-14,16-17H,7,9,15H2;1-6,8,10-14H,7,9,15H2;1-2H,9-10H2
InChIKeyAEICTBFARVYRBW-UHFFFAOYSA-N
MW1196.68 g/mol
LogP16.83
Rot. Bonds

About 3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione

3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione (PubChem CID 157088094) has the molecular formula C62H44Br4N4O2 and a molecular weight of 1196.68 g/mol. Its IUPAC name is 3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione.

Molecular Properties

Compound Name3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
PubChem CID157088094
Molecular FormulaC62H44Br4N4O2
Molecular Weight1196.68 g/mol
Exact Mass1192.02
IUPAC Name3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
SMILESBrc1ccc(Br)c2nc3c(nc12)-c1ccccc1C(=C1CCCc2ccccc21)c1ccccc1-3.Nc1c(Br)ccc(Br)c1N.O=C1C(=O)c2ccccc2C(=C2CCCc3ccccc32)c2ccccc21
InChIInChI=1S/C31H20Br2N2.C25H18O2.C6H6Br2N2/c32-25-16-17-26(33)31-30(25)34-28-23-13-5-3-11-21(23)27(22-12-4-6-14-24(22)29(28)35-31)20-15-7-9-18-8-1-2-10-19(18)20;26-24-21-13-5-3-11-19(21)23(20-12-4-6-14-22(20)25(24)27)18-15-7-9-16-8-1-2-10-17(16)18;7-3-1-2-4(8)6(10)5(3)9/h1-6,8,10-14,16-17H,7,9,15H2;1-6,8,10-14H,7,9,15H2;1-2H,9-10H2
InChIKeyAEICTBFARVYRBW-UHFFFAOYSA-N
XLogP16.83
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.68
LogP ≤ 516.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione?
The IUPAC name of 3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione (CID 157088094) is 3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione.
What is the SMILES notation for 3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione?
The canonical SMILES for 3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione is Brc1ccc(Br)c2nc3c(nc12)-c1ccccc1C(=C1CCCc2ccccc21)c1ccccc1-3.Nc1c(Br)ccc(Br)c1N.O=C1C(=O)c2ccccc2C(=C2CCCc3ccccc32)c2ccccc21.
What is the InChIKey of 3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione?
The InChIKey is AEICTBFARVYRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Br2N2.C25H18O2.C6H6Br2N2/c32-25-16-17-26(33)31-30(25)34-28-23-13-5-3-11-21(23)27(22-12-4-6-14-24(22)29(28)35-31)20-15-7-9-18-8-1-2-10-19(18)20;26-24-21-13-5-3-11-19(21)23(20-12-4-6-14-22(20)25(24)27)18-15-7-9-16-8-1-2-10-17(16)18;7-3-1-2-4(8)6(10)5(3)9/h1-6,8,10-14,16-17H,7,9,15H2;1-6,8,10-14H,7,9,15H2;1-2H,9-10H2.
What are the key properties of 3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione?
3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione has a molecular weight of 1196.68 g/mol, XLogP of 16.83, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromobenzene-1,2-diamine;18,21-dibromo-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene;2-(3,4-dihydro-2H-naphthalen-1-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione is sourced from PubChem (CID 157088094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).