2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol

C28H16BrNO — CID 134276195

IUPAC2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol
SMILESOc1ccc(Br)cc1-c1ccc2c(ccc3c4cccc5c6ccccc6n(c23)c54)c1
InChIInChI=1S/C28H16BrNO/c29-18-10-13-26(31)24(15-18)17-8-11-19-16(14-17)9-12-23-22-6-3-5-21-20-4-1-2-7-25(20)30(27(19)23)28(21)22/h1-15,31H
InChIKeySPARAUJRMJXTHY-UHFFFAOYSA-N
MW462.35 g/mol
LogP8.12
Rot. Bonds1

About 2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol

2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol (PubChem CID 134276195) has the molecular formula C28H16BrNO and a molecular weight of 462.35 g/mol. Its IUPAC name is 2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol.

Molecular Properties

Compound Name2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol
PubChem CID134276195
Molecular FormulaC28H16BrNO
Molecular Weight462.35 g/mol
Exact Mass461.04
IUPAC Name2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol
SMILESOc1ccc(Br)cc1-c1ccc2c(ccc3c4cccc5c6ccccc6n(c23)c54)c1
InChIInChI=1S/C28H16BrNO/c29-18-10-13-26(31)24(15-18)17-8-11-19-16(14-17)9-12-23-22-6-3-5-21-20-4-1-2-7-25(20)30(27(19)23)28(21)22/h1-15,31H
InChIKeySPARAUJRMJXTHY-UHFFFAOYSA-N
XLogP8.12
TPSA24.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol with MolForge

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Related Compounds

2-(12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromophenol
CID 134434236
7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene
CID 142323826
methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate
CID 134436868
10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene
CID 134276249
2-bromo-6-(3-bromonaphthalen-1-yl)naphthalene
CID 142720539
4-(10-naphthalen-2-ylanthracen-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 134252656
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737588
2-(5-bromo-2-chlorophenyl)phenanthrene
CID 167303634
24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574671
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
6-(3-naphthalen-1-ylphenyl)-1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene
CID 142290260
4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene
CID 122427027

Frequently Asked Questions

What is the IUPAC name of 2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol?
The IUPAC name of 2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol (CID 134276195) is 2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol.
What is the SMILES notation for 2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol?
The canonical SMILES for 2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol is Oc1ccc(Br)cc1-c1ccc2c(ccc3c4cccc5c6ccccc6n(c23)c54)c1.
What is the InChIKey of 2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol?
The InChIKey is SPARAUJRMJXTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16BrNO/c29-18-10-13-26(31)24(15-18)17-8-11-19-16(14-17)9-12-23-22-6-3-5-21-20-4-1-2-7-25(20)30(27(19)23)28(21)22/h1-15,31H.
What are the key properties of 2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol?
2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol has a molecular weight of 462.35 g/mol, XLogP of 8.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol is sourced from PubChem (CID 134276195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).