3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C72H43BrN4O3 — CID 157391964

IUPAC3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESBrc1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)[nH]c1ccc3[nH]c4ccccc4c3c12.c1ccc2c(c1)oc1cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc7c(c6)oc6ccccc67)c5ccc43)ccc12
InChIInChI=1S/C42H24N2O2.C18H12N2.C12H7BrO/c1-5-13-33-31(11-1)41-35(43(33)25-17-19-29-27-9-3-7-15-37(27)45-39(29)23-25)21-22-36-42(41)32-12-2-6-14-34(32)44(36)26-18-20-30-28-10-4-8-16-38(28)46-40(30)24-26;1-3-7-13-11(5-1)17-15(19-13)9-10-16-18(17)12-6-2-4-8-14(12)20-16;13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-24H;1-10,19-20H;1-7H
InChIKeyBMCPBDCUDBVMAZ-UHFFFAOYSA-N
MW1092.06 g/mol
LogP20.98
Rot. Bonds2

About 3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 157391964) has the molecular formula C72H43BrN4O3 and a molecular weight of 1092.06 g/mol. Its IUPAC name is 3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID157391964
Molecular FormulaC72H43BrN4O3
Molecular Weight1092.06 g/mol
Exact Mass1090.25
IUPAC Name3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESBrc1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)[nH]c1ccc3[nH]c4ccccc4c3c12.c1ccc2c(c1)oc1cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc7c(c6)oc6ccccc67)c5ccc43)ccc12
InChIInChI=1S/C42H24N2O2.C18H12N2.C12H7BrO/c1-5-13-33-31(11-1)41-35(43(33)25-17-19-29-27-9-3-7-15-37(27)45-39(29)23-25)21-22-36-42(41)32-12-2-6-14-34(32)44(36)26-18-20-30-28-10-4-8-16-38(28)46-40(30)24-26;1-3-7-13-11(5-1)17-15(19-13)9-10-16-18(17)12-6-2-4-8-14(12)20-16;13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-24H;1-10,19-20H;1-7H
InChIKeyBMCPBDCUDBVMAZ-UHFFFAOYSA-N
XLogP20.98
TPSA80.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.06
LogP ≤ 520.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 157391964) is 3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is Brc1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)[nH]c1ccc3[nH]c4ccccc4c3c12.c1ccc2c(c1)oc1cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc7c(c6)oc6ccccc67)c5ccc43)ccc12.
What is the InChIKey of 3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is BMCPBDCUDBVMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2O2.C18H12N2.C12H7BrO/c1-5-13-33-31(11-1)41-35(43(33)25-17-19-29-27-9-3-7-15-37(27)45-39(29)23-25)21-22-36-42(41)32-12-2-6-14-34(32)44(36)26-18-20-30-28-10-4-8-16-38(28)46-40(30)24-26;1-3-7-13-11(5-1)17-15(19-13)9-10-16-18(17)12-6-2-4-8-14(12)20-16;13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-24H;1-10,19-20H;1-7H.
What are the key properties of 3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 1092.06 g/mol, XLogP of 20.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromodibenzofuran;9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-di(dibenzofuran-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 157391964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).