16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene

C28H11BrF5N — CID 89341801

IUPAC16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
SMILESFc1c(F)c(F)c(-n2c3ccccc3c3cc4ccc5c(Br)ccc6ccc(c4c65)c32)c(F)c1F
InChIInChI=1S/C28H11BrF5N/c29-18-10-7-12-5-9-16-21-13(6-8-15(18)20(12)21)11-17-14-3-1-2-4-19(14)35(27(16)17)28-25(33)23(31)22(30)24(32)26(28)34/h1-11H
InChIKeyCHPZEZFBZNXYTP-UHFFFAOYSA-N
MW536.30 g/mol
LogP9.14
Rot. Bonds1

About 16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene

16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene (PubChem CID 89341801) has the molecular formula C28H11BrF5N and a molecular weight of 536.30 g/mol. Its IUPAC name is 16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene.

Molecular Properties

Compound Name16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
PubChem CID89341801
Molecular FormulaC28H11BrF5N
Molecular Weight536.30 g/mol
Exact Mass535.00
IUPAC Name16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
SMILESFc1c(F)c(F)c(-n2c3ccccc3c3cc4ccc5c(Br)ccc6ccc(c4c65)c32)c(F)c1F
InChIInChI=1S/C28H11BrF5N/c29-18-10-7-12-5-9-16-21-13(6-8-15(18)20(12)21)11-17-14-3-1-2-4-19(14)35(27(16)17)28-25(33)23(31)22(30)24(32)26(28)34/h1-11H
InChIKeyCHPZEZFBZNXYTP-UHFFFAOYSA-N
XLogP9.14
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.30
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene?
The IUPAC name of 16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene (CID 89341801) is 16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene.
What is the SMILES notation for 16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene?
The canonical SMILES for 16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene is Fc1c(F)c(F)c(-n2c3ccccc3c3cc4ccc5c(Br)ccc6ccc(c4c65)c32)c(F)c1F.
What is the InChIKey of 16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene?
The InChIKey is CHPZEZFBZNXYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H11BrF5N/c29-18-10-7-12-5-9-16-21-13(6-8-15(18)20(12)21)11-17-14-3-1-2-4-19(14)35(27(16)17)28-25(33)23(31)22(30)24(32)26(28)34/h1-11H.
What are the key properties of 16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene?
16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene has a molecular weight of 536.30 g/mol, XLogP of 9.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromo-3-(2,3,4,5,6-pentafluorophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 89341801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).