17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene

C28H14BrNO — CID 165084330

IUPAC17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
SMILESBrc1cccc(-n2c3cccc4c3c3c5c(ccc6oc7cccc-4c7c65)ccc32)c1
InChIInChI=1S/C28H14BrNO/c29-16-4-1-5-17(14-16)30-20-8-2-6-18-19-7-3-9-22-26(19)28-23(31-22)13-11-15-10-12-21(30)27(24(15)28)25(18)20/h1-14H
InChIKeySQEKYDDYBFLRIZ-UHFFFAOYSA-N
MW460.33 g/mol
LogP8.58
Rot. Bonds1

About 17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene

17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene (PubChem CID 165084330) has the molecular formula C28H14BrNO and a molecular weight of 460.33 g/mol. Its IUPAC name is 17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene.

Molecular Properties

Compound Name17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
PubChem CID165084330
Molecular FormulaC28H14BrNO
Molecular Weight460.33 g/mol
Exact Mass459.03
IUPAC Name17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
SMILESBrc1cccc(-n2c3cccc4c3c3c5c(ccc6oc7cccc-4c7c65)ccc32)c1
InChIInChI=1S/C28H14BrNO/c29-16-4-1-5-17(14-16)30-20-8-2-6-18-19-7-3-9-22-26(19)28-23(31-22)13-11-15-10-12-21(30)27(24(15)28)25(18)20/h1-14H
InChIKeySQEKYDDYBFLRIZ-UHFFFAOYSA-N
XLogP8.58
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.33
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene with MolForge

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Related Compounds

CID 159778061
CID 159778061
17-[4-[4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 163595133
9-phenyl-17-(7-phenylnaphthalen-2-yl)-9,17-diazaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 163594520
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene
CID 162770195
17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 165092968
23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 146321372
23-(3-dibenzofuran-1-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-(3-dibenzothiophen-1-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 160876282
9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164845453
23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 164764696
21-(9-phenylcarbazol-3-yl)-6,11-dioxa-21-azahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene
CID 135130599
3-[3-(3-bromophenyl)-5-(9-phenylcarbazol-4-yl)phenyl]-9-dibenzofuran-2-ylcarbazole
CID 118289106
14-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 67952738

Frequently Asked Questions

What is the IUPAC name of 17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene?
The IUPAC name of 17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene (CID 165084330) is 17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene.
What is the SMILES notation for 17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene?
The canonical SMILES for 17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene is Brc1cccc(-n2c3cccc4c3c3c5c(ccc6oc7cccc-4c7c65)ccc32)c1.
What is the InChIKey of 17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene?
The InChIKey is SQEKYDDYBFLRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14BrNO/c29-16-4-1-5-17(14-16)30-20-8-2-6-18-19-7-3-9-22-26(19)28-23(31-22)13-11-15-10-12-21(30)27(24(15)28)25(18)20/h1-14H.
What are the key properties of 17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene?
17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene has a molecular weight of 460.33 g/mol, XLogP of 8.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-bromophenyl)-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene is sourced from PubChem (CID 165084330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).