16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene

C28H11BrF5N — CID 87411993

IUPAC16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene
SMILESFc1c(F)c(F)c(-n2c3ccccc3c3c4ccc5ccc(Br)c6ccc(cc32)c4c56)c(F)c1F
InChIInChI=1S/C28H11BrF5N/c29-17-10-7-12-5-9-16-21-13(6-8-14(17)20(12)21)11-19-22(16)15-3-1-2-4-18(15)35(19)28-26(33)24(31)23(30)25(32)27(28)34/h1-11H
InChIKeyRRMQRVOZCYMEAB-UHFFFAOYSA-N
MW536.30 g/mol
LogP9.14
Rot. Bonds1

About 16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene

16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene (PubChem CID 87411993) has the molecular formula C28H11BrF5N and a molecular weight of 536.30 g/mol. Its IUPAC name is 16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene.

Molecular Properties

Compound Name16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene
PubChem CID87411993
Molecular FormulaC28H11BrF5N
Molecular Weight536.30 g/mol
Exact Mass535.00
IUPAC Name16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene
SMILESFc1c(F)c(F)c(-n2c3ccccc3c3c4ccc5ccc(Br)c6ccc(cc32)c4c56)c(F)c1F
InChIInChI=1S/C28H11BrF5N/c29-17-10-7-12-5-9-16-21-13(6-8-14(17)20(12)21)11-19-22(16)15-3-1-2-4-18(15)35(19)28-26(33)24(31)23(30)25(32)27(28)34/h1-11H
InChIKeyRRMQRVOZCYMEAB-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-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene?
The IUPAC name of 16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene (CID 87411993) is 16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene.
What is the SMILES notation for 16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene?
The canonical SMILES for 16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene is Fc1c(F)c(F)c(-n2c3ccccc3c3c4ccc5ccc(Br)c6ccc(cc32)c4c56)c(F)c1F.
What is the InChIKey of 16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene?
The InChIKey is RRMQRVOZCYMEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H11BrF5N/c29-17-10-7-12-5-9-16-21-13(6-8-14(17)20(12)21)11-19-22(16)15-3-1-2-4-18(15)35(19)28-26(33)24(31)23(30)25(32)27(28)34/h1-11H.
What are the key properties of 16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene?
16-bromo-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(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-9-(2,3,4,5,6-pentafluorophenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 87411993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).