5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole

C45H29NO — CID 171467024

IUPAC5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole
SMILESCC1(C)c2ccccc2-c2c1c1cccc(-c3ccc4ccc5cccc6ccc3c4c56)c1n2-c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C45H29NO/c1-45(2)37-15-5-3-12-35(37)44-42(45)36-14-8-13-34(30-22-19-28-18-17-26-9-7-10-27-20-23-33(30)41(28)40(26)27)43(36)46(44)29-21-24-32-31-11-4-6-16-38(31)47-39(32)25-29/h3-25H,1-2H3
InChIKeyOFYVNIDUBVIXNW-UHFFFAOYSA-N
MW599.73 g/mol
LogP12.40
Rot. Bonds2

About 5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole

5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole (PubChem CID 171467024) has the molecular formula C45H29NO and a molecular weight of 599.73 g/mol. Its IUPAC name is 5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole.

Molecular Properties

Compound Name5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole
PubChem CID171467024
Molecular FormulaC45H29NO
Molecular Weight599.73 g/mol
Exact Mass599.22
IUPAC Name5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole
SMILESCC1(C)c2ccccc2-c2c1c1cccc(-c3ccc4ccc5cccc6ccc3c4c56)c1n2-c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C45H29NO/c1-45(2)37-15-5-3-12-35(37)44-42(45)36-14-8-13-34(30-22-19-28-18-17-26-9-7-10-27-20-23-33(30)41(28)40(26)27)43(36)46(44)29-21-24-32-31-11-4-6-16-38(31)47-39(32)25-29/h3-25H,1-2H3
InChIKeyOFYVNIDUBVIXNW-UHFFFAOYSA-N
XLogP12.40
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline
CID 163833115
10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole
CID 171466915
11,11-dimethyl-6-pyren-1-ylfluoreno[3,2-b][1]benzofuran
CID 169035279
23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545802
12-dibenzofuran-3-yl-7,7-dimethylindeno[1,2-a]carbazole
CID 118502345
18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 139476744
7-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-8-(9,9-dimethylfluoren-2-yl)benzo[c]carbazole
CID 142570942
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
5-dibenzofuran-3-yl-11-(3-phenylquinoxalin-2-yl)indolo[3,2-b]carbazole;5-(9,9-dimethylfluoren-1-yl)-11-(3-phenylquinoxalin-2-yl)indolo[3,2-b]carbazole;5-(9,9-dimethylfluoren-2-yl)-11-(3-phenylquinoxalin-2-yl)indolo[3,2-b]carbazole
CID 158746356
9-[8-(11,11-dimethyl-7-phenylbenzo[b]fluoren-8-yl)pyren-4-yl]-7,7-dimethyl-3-pyren-1-ylfluoreno[2,3-b][1]benzofuran
CID 167218291
11-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-10-(9,9-dimethylfluoren-4-yl)benzo[a]carbazole;ethane
CID 142570626
2-dibenzofuran-3-yl-4-(9,9-dimethylfluoren-2-yl)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 176587483

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole?
The IUPAC name of 5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole (CID 171467024) is 5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole.
What is the SMILES notation for 5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole?
The canonical SMILES for 5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole is CC1(C)c2ccccc2-c2c1c1cccc(-c3ccc4ccc5cccc6ccc3c4c56)c1n2-c1ccc2c(c1)oc1ccccc12.
What is the InChIKey of 5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole?
The InChIKey is OFYVNIDUBVIXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29NO/c1-45(2)37-15-5-3-12-35(37)44-42(45)36-14-8-13-34(30-22-19-28-18-17-26-9-7-10-27-20-23-33(30)41(28)40(26)27)43(36)46(44)29-21-24-32-31-11-4-6-16-38(31)47-39(32)25-29/h3-25H,1-2H3.
What are the key properties of 5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole?
5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole has a molecular weight of 599.73 g/mol, XLogP of 12.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole is sourced from PubChem (CID 171467024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).