2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole

C33H24Br2N2 — CID 163584239

IUPAC2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole
SMILESCC12CC=CC=CC1=CC=CC2c1nc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1-c1ccccc1
InChIInChI=1S/C33H24Br2N2/c1-33-18-7-3-4-9-21(33)10-8-13-29(33)32-36-30-27-19-22(34)14-16-25(27)26-17-15-23(35)20-28(26)31(30)37(32)24-11-5-2-6-12-24/h2-17,19-20,29H,18H2,1H3
InChIKeyGKDHLTDAUUOONC-UHFFFAOYSA-N
MW608.38 g/mol
LogP9.96
Rot. Bonds2

About 2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole

2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole (PubChem CID 163584239) has the molecular formula C33H24Br2N2 and a molecular weight of 608.38 g/mol. Its IUPAC name is 2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole
PubChem CID163584239
Molecular FormulaC33H24Br2N2
Molecular Weight608.38 g/mol
Exact Mass606.03
IUPAC Name2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole
SMILESCC12CC=CC=CC1=CC=CC2c1nc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1-c1ccccc1
InChIInChI=1S/C33H24Br2N2/c1-33-18-7-3-4-9-21(33)10-8-13-29(33)32-36-30-27-19-22(34)14-16-25(27)26-17-15-23(35)20-28(26)31(30)37(32)24-11-5-2-6-12-24/h2-17,19-20,29H,18H2,1H3
InChIKeyGKDHLTDAUUOONC-UHFFFAOYSA-N
XLogP9.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.38
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole?
The IUPAC name of 2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole (CID 163584239) is 2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole is CC12CC=CC=CC1=CC=CC2c1nc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1-c1ccccc1.
What is the InChIKey of 2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole?
The InChIKey is GKDHLTDAUUOONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Br2N2/c1-33-18-7-3-4-9-21(33)10-8-13-29(33)32-36-30-27-19-22(34)14-16-25(27)26-17-15-23(35)20-28(26)31(30)37(32)24-11-5-2-6-12-24/h2-17,19-20,29H,18H2,1H3.
What are the key properties of 2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole?
2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole has a molecular weight of 608.38 g/mol, XLogP of 9.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9a-methyl-1,9-dihydrobenzo[7]annulen-1-yl)-5,10-dibromo-3-phenylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 163584239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).