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

C28H16BrNO — CID 134434236

IUPAC2-(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
SMILESOc1cc(Br)ccc1-c1ccc2cc3c(cc2c1)c1cccc2c4ccccc4n3c21
InChIInChI=1S/C28H16BrNO/c29-19-10-11-20(27(31)15-19)17-9-8-16-14-26-24(13-18(16)12-17)23-6-3-5-22-21-4-1-2-7-25(21)30(26)28(22)23/h1-15,31H
InChIKeyJMQJHOUSXUARPX-UHFFFAOYSA-N
MW462.35 g/mol
LogP8.12
Rot. Bonds1

About 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

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 (PubChem CID 134434236) has the molecular formula C28H16BrNO and a molecular weight of 462.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID134434236
Molecular FormulaC28H16BrNO
Molecular Weight462.35 g/mol
Exact Mass461.04
IUPAC Name2-(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
SMILESOc1cc(Br)ccc1-c1ccc2cc3c(cc2c1)c1cccc2c4ccccc4n3c21
InChIInChI=1S/C28H16BrNO/c29-19-10-11-20(27(31)15-19)17-9-8-16-14-26-24(13-18(16)12-17)23-6-3-5-22-21-4-1-2-7-25(21)30(26)28(22)23/h1-15,31H
InChIKeyJMQJHOUSXUARPX-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-(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 with MolForge

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Related Compounds

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
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
16-(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)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 155312222
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
1-azapentadecacyclo[32.28.1.02,29.04,27.06,25.07,12.013,18.019,24.030,63.035,62.037,60.039,58.040,45.046,51.052,57]trihexaconta-2(29),3,5,7,9,11,13,15,17,19,21,23,25,27,30(63),31,33,35(62),36,38,40,42,44,46,48,50,52,54,56,58,60-hentriacontaene
CID 170211005
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
15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene
CID 166921790
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
16-(9-phenylcarbazol-3-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 153449380
13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene
CID 142323872
24-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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 139574673
7-[14-(3,5-diphenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-8-yl]-14-phenyl-21-[14-(4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-8-yl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene
CID 167306774

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1cc(Br)ccc1-c1ccc2cc3c(cc2c1)c1cccc2c4ccccc4n3c21.
What is the InChIKey of 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?
The InChIKey is JMQJHOUSXUARPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16BrNO/c29-19-10-11-20(27(31)15-19)17-9-8-16-14-26-24(13-18(16)12-17)23-6-3-5-22-21-4-1-2-7-25(21)30(26)28(22)23/h1-15,31H.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 134434236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).