3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one

C53H28Br4O — CID 118065875

IUPAC3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one
SMILESO=c1c(-c2cccc(Br)c2)c2c3cccc4c5c(-c6cccc(Br)c6)cc(-c6ccccc6)c(-c6cccc(Br)c6)c5c5cccc(c2c1-c1cccc(Br)c1)c5c43
InChIInChI=1S/C53H28Br4O/c54-34-16-4-12-30(24-34)43-28-42(29-10-2-1-3-11-29)44(31-13-5-17-35(55)25-31)50-39-21-9-23-41-48(39)47-38(49(43)50)20-8-22-40(47)51-45(32-14-6-18-36(56)26-32)53(58)46(52(41)51)33-15-7-19-37(57)27-33/h1-28H
InChIKeyORAORUBUXMGSOH-UHFFFAOYSA-N
MW1000.42 g/mol
LogP17.07
Rot. Bonds5

About 3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one

3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one (PubChem CID 118065875) has the molecular formula C53H28Br4O and a molecular weight of 1000.42 g/mol. Its IUPAC name is 3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one.

Molecular Properties

Compound Name3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one
PubChem CID118065875
Molecular FormulaC53H28Br4O
Molecular Weight1000.42 g/mol
Exact Mass995.89
IUPAC Name3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one
SMILESO=c1c(-c2cccc(Br)c2)c2c3cccc4c5c(-c6cccc(Br)c6)cc(-c6ccccc6)c(-c6cccc(Br)c6)c5c5cccc(c2c1-c1cccc(Br)c1)c5c43
InChIInChI=1S/C53H28Br4O/c54-34-16-4-12-30(24-34)43-28-42(29-10-2-1-3-11-29)44(31-13-5-17-35(55)25-31)50-39-21-9-23-41-48(39)47-38(49(43)50)20-8-22-40(47)51-45(32-14-6-18-36(56)26-32)53(58)46(52(41)51)33-15-7-19-37(57)27-33/h1-28H
InChIKeyORAORUBUXMGSOH-UHFFFAOYSA-N
XLogP17.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.42
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one?
The IUPAC name of 3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one (CID 118065875) is 3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one.
What is the SMILES notation for 3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one?
The canonical SMILES for 3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one is O=c1c(-c2cccc(Br)c2)c2c3cccc4c5c(-c6cccc(Br)c6)cc(-c6ccccc6)c(-c6cccc(Br)c6)c5c5cccc(c2c1-c1cccc(Br)c1)c5c43.
What is the InChIKey of 3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one?
The InChIKey is ORAORUBUXMGSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H28Br4O/c54-34-16-4-12-30(24-34)43-28-42(29-10-2-1-3-11-29)44(31-13-5-17-35(55)25-31)50-39-21-9-23-41-48(39)47-38(49(43)50)20-8-22-40(47)51-45(32-14-6-18-36(56)26-32)53(58)46(52(41)51)33-15-7-19-37(57)27-33/h1-28H.
What are the key properties of 3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one?
3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one has a molecular weight of 1000.42 g/mol, XLogP of 17.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one is sourced from PubChem (CID 118065875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).