18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite

C46H39Br2N2O5P — CID 158448788

IUPAC18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite
SMILESBrc1ccc2c(c1)[nH]c1c3ccccc3c3ccccc3c21.CCOP(OCC)OCC.O=[N+]([O-])c1cc(Br)ccc1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C20H12BrNO2.C20H12BrN.C6H15O3P/c21-14-9-10-18(20(12-14)22(23)24)19-11-13-5-1-2-6-15(13)16-7-3-4-8-17(16)19;21-12-9-10-17-18(11-12)22-20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(17)20;1-4-7-10(8-5-2)9-6-3/h1-12H;1-11,22H;4-6H2,1-3H3
InChIKeyHDSIADGRKRLVAK-UHFFFAOYSA-N
MW890.61 g/mol
LogP15.04
Rot. Bonds8

About 18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite

18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite (PubChem CID 158448788) has the molecular formula C46H39Br2N2O5P and a molecular weight of 890.61 g/mol. Its IUPAC name is 18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite.

Molecular Properties

Compound Name18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite
PubChem CID158448788
Molecular FormulaC46H39Br2N2O5P
Molecular Weight890.61 g/mol
Exact Mass888.10
IUPAC Name18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite
SMILESBrc1ccc2c(c1)[nH]c1c3ccccc3c3ccccc3c21.CCOP(OCC)OCC.O=[N+]([O-])c1cc(Br)ccc1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C20H12BrNO2.C20H12BrN.C6H15O3P/c21-14-9-10-18(20(12-14)22(23)24)19-11-13-5-1-2-6-15(13)16-7-3-4-8-17(16)19;21-12-9-10-17-18(11-12)22-20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(17)20;1-4-7-10(8-5-2)9-6-3/h1-12H;1-11,22H;4-6H2,1-3H3
InChIKeyHDSIADGRKRLVAK-UHFFFAOYSA-N
XLogP15.04
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.61
LogP ≤ 515.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite?
The IUPAC name of 18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite (CID 158448788) is 18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite.
What is the SMILES notation for 18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite?
The canonical SMILES for 18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite is Brc1ccc2c(c1)[nH]c1c3ccccc3c3ccccc3c21.CCOP(OCC)OCC.O=[N+]([O-])c1cc(Br)ccc1-c1cc2ccccc2c2ccccc12.
What is the InChIKey of 18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite?
The InChIKey is HDSIADGRKRLVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrNO2.C20H12BrN.C6H15O3P/c21-14-9-10-18(20(12-14)22(23)24)19-11-13-5-1-2-6-15(13)16-7-3-4-8-17(16)19;21-12-9-10-17-18(11-12)22-20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(17)20;1-4-7-10(8-5-2)9-6-3/h1-12H;1-11,22H;4-6H2,1-3H3.
What are the key properties of 18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite?
18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite has a molecular weight of 890.61 g/mol, XLogP of 15.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;9-(4-bromo-2-nitrophenyl)phenanthrene;triethyl phosphite is sourced from PubChem (CID 158448788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).