7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione

C68H45BrO6 — CID 160597170

IUPAC7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione
SMILESCC(C)c1cccc2c1oc1ccc3c(c12)-c1c(ccc2c1oc1cccc(-c4ccccc4)c12)C(=O)C3=O.CC(C)c1cccc2c1oc1cccc(-c3c(Br)ccc4c3oc3cccc(-c5ccccc5)c34)c12
InChIInChI=1S/C35H22O4.C33H23BrO2/c1-18(2)20-10-6-12-24-29-27(38-34(20)24)17-16-22-30(29)31-23(33(37)32(22)36)14-15-25-28-21(19-8-4-3-5-9-19)11-7-13-26(28)39-35(25)31;1-19(2)21-11-6-14-24-30-23(13-8-16-28(30)35-32(21)24)31-26(34)18-17-25-29-22(20-9-4-3-5-10-20)12-7-15-27(29)36-33(25)31/h3-18H,1-2H3;3-19H,1-2H3
InChIKeyRDTZZWXEYSCPQX-UHFFFAOYSA-N
MW1038.01 g/mol
LogP20.03
Rot. Bonds5

About 7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione

7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione (PubChem CID 160597170) has the molecular formula C68H45BrO6 and a molecular weight of 1038.01 g/mol. Its IUPAC name is 7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione.

Molecular Properties

Compound Name7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione
PubChem CID160597170
Molecular FormulaC68H45BrO6
Molecular Weight1038.01 g/mol
Exact Mass1036.24
IUPAC Name7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione
SMILESCC(C)c1cccc2c1oc1ccc3c(c12)-c1c(ccc2c1oc1cccc(-c4ccccc4)c12)C(=O)C3=O.CC(C)c1cccc2c1oc1cccc(-c3c(Br)ccc4c3oc3cccc(-c5ccccc5)c34)c12
InChIInChI=1S/C35H22O4.C33H23BrO2/c1-18(2)20-10-6-12-24-29-27(38-34(20)24)17-16-22-30(29)31-23(33(37)32(22)36)14-15-25-28-21(19-8-4-3-5-9-19)11-7-13-26(28)39-35(25)31;1-19(2)21-11-6-14-24-30-23(13-8-16-28(30)35-32(21)24)31-26(34)18-17-25-29-22(20-9-4-3-5-10-20)12-7-15-27(29)36-33(25)31/h3-18H,1-2H3;3-19H,1-2H3
InChIKeyRDTZZWXEYSCPQX-UHFFFAOYSA-N
XLogP20.03
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.01
LogP ≤ 520.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione with MolForge

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Related Compounds

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7-phenylnaphtho[1,2-b][1]benzofuran
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1-(10-phenylanthracen-9-yl)-6-(2-phenylphenyl)dibenzofuran
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2-bromo-1-phenyldibenzofuran
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(6-propan-2-yldibenzofuran-1-yl)boronic acid
CID 140857097
6-phenyl-10-propan-2-yl-[1]benzofuro[3,2-c]quinoline
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1-[10-(3,5-diphenylphenyl)anthracen-9-yl]-6-phenyldibenzofuran
CID 176777662
2-bromo-1,5-diphenylnaphthalene
CID 151219603
8-[3-[3-(3-phenylphenyl)phenyl]phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 162495161
7-(10-dibenzofuran-4-ylanthracen-9-yl)-16-phenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 153314459

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione?
The IUPAC name of 7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione (CID 160597170) is 7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione.
What is the SMILES notation for 7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione?
The canonical SMILES for 7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione is CC(C)c1cccc2c1oc1ccc3c(c12)-c1c(ccc2c1oc1cccc(-c4ccccc4)c12)C(=O)C3=O.CC(C)c1cccc2c1oc1cccc(-c3c(Br)ccc4c3oc3cccc(-c5ccccc5)c34)c12.
What is the InChIKey of 7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione?
The InChIKey is RDTZZWXEYSCPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22O4.C33H23BrO2/c1-18(2)20-10-6-12-24-29-27(38-34(20)24)17-16-22-30(29)31-23(33(37)32(22)36)14-15-25-28-21(19-8-4-3-5-9-19)11-7-13-26(28)39-35(25)31;1-19(2)21-11-6-14-24-30-23(13-8-16-28(30)35-32(21)24)31-26(34)18-17-25-29-22(20-9-4-3-5-10-20)12-7-15-27(29)36-33(25)31/h3-18H,1-2H3;3-19H,1-2H3.
What are the key properties of 7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione?
7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione has a molecular weight of 1038.01 g/mol, XLogP of 20.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-phenyl-6-(6-propan-2-yldibenzofuran-1-yl)dibenzofuran;22-phenyl-8-propan-2-yl-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(17),2(14),3(11),4(9),5,7,12,18,20(28),21,23,25-dodecaene-15,16-dione is sourced from PubChem (CID 160597170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).