1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione

C33H22BrN5O2 — CID 136811997

IUPAC1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione
SMILESCn1c(=O)c2c(c3ccccc31)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)C21C(=O)N(Br)c2ccccc21
InChIInChI=1S/C33H22BrN5O2/c1-37-24-18-10-8-16-22(24)29-27(31(37)40)33(23-17-9-11-19-25(23)38(34)32(33)41)26-28(20-12-4-2-5-13-20)36-39(30(26)35-29)21-14-6-3-7-15-21/h2-19,35H,1H3
InChIKeyUERYODFELQFFIH-UHFFFAOYSA-N
MW600.48 g/mol
LogP6.44
Rot. Bonds2

About 1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione

1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione (PubChem CID 136811997) has the molecular formula C33H22BrN5O2 and a molecular weight of 600.48 g/mol. Its IUPAC name is 1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione.

Molecular Properties

Compound Name1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione
PubChem CID136811997
Molecular FormulaC33H22BrN5O2
Molecular Weight600.48 g/mol
Exact Mass599.10
IUPAC Name1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione
SMILESCn1c(=O)c2c(c3ccccc31)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)C21C(=O)N(Br)c2ccccc21
InChIInChI=1S/C33H22BrN5O2/c1-37-24-18-10-8-16-22(24)29-27(31(37)40)33(23-17-9-11-19-25(23)38(34)32(33)41)26-28(20-12-4-2-5-13-20)36-39(30(26)35-29)21-14-6-3-7-15-21/h2-19,35H,1H3
InChIKeyUERYODFELQFFIH-UHFFFAOYSA-N
XLogP6.44
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.48
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione with MolForge

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Related Compounds

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1-(3-chlorophenyl)-5-methyl-3-phenylpyrazolo[4,5-c]quinolin-4-one
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2,5-diphenylpyrazolo[4,3-c]cinnolin-3-one
CID 139237980
3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
CID 145449554
10-methyl-10'-phenylspiro[21λ6-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-acridine] 21,21-dioxide
CID 140938168
4-naphthalen-1-yl-1,3-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620906
4'-naphthalen-1-yl-10-phenyl-2'-(4-phenylphenyl)spiro[acridine-9,5'-indeno[1,2-d]pyrimidine]
CID 118372572
4-methyl-3-phenyl-1H-pyrazolo[4,3-b]indole
CID 18416030
1,3-diphenylthieno[3,4-d]pyridazin-4-one
CID 134113755
9,9-dimethyl-10-[4-(9-methylcarbazol-3-yl)phenyl]acridine
CID 130353436
1'-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 167177028
3-bromo-1-methyl-4-phenylquinolin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione?
The IUPAC name of 1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione (CID 136811997) is 1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione.
What is the SMILES notation for 1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione?
The canonical SMILES for 1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione is Cn1c(=O)c2c(c3ccccc31)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)C21C(=O)N(Br)c2ccccc21.
What is the InChIKey of 1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione?
The InChIKey is UERYODFELQFFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22BrN5O2/c1-37-24-18-10-8-16-22(24)29-27(31(37)40)33(23-17-9-11-19-25(23)38(34)32(33)41)26-28(20-12-4-2-5-13-20)36-39(30(26)35-29)21-14-6-3-7-15-21/h2-19,35H,1H3.
What are the key properties of 1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione?
1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione has a molecular weight of 600.48 g/mol, XLogP of 6.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione is sourced from PubChem (CID 136811997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).