3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran

C39H22O — CID 164845445

IUPAC3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran
SMILESc1ccc(C2(c3ccc4c(c3)oc3ccccc34)c3cccc4c5cccc6ccc7ccc2c(c34)c7c65)cc1
InChIInChI=1S/C39H22O/c1-2-9-25(10-3-1)39(26-19-20-28-27-11-4-5-15-33(27)40-34(28)22-26)31-14-7-13-30-29-12-6-8-23-16-17-24-18-21-32(39)38(37(30)31)36(24)35(23)29/h1-22H
InChIKeyUAYJUHKDCPWEJQ-UHFFFAOYSA-N
MW506.60 g/mol
LogP10.33
Rot. Bonds2

About 3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran

3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran (PubChem CID 164845445) has the molecular formula C39H22O and a molecular weight of 506.60 g/mol. Its IUPAC name is 3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran.

Molecular Properties

Compound Name3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran
PubChem CID164845445
Molecular FormulaC39H22O
Molecular Weight506.60 g/mol
Exact Mass506.17
IUPAC Name3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran
SMILESc1ccc(C2(c3ccc4c(c3)oc3ccccc34)c3cccc4c5cccc6ccc7ccc2c(c34)c7c65)cc1
InChIInChI=1S/C39H22O/c1-2-9-25(10-3-1)39(26-19-20-28-27-11-4-5-15-33(27)40-34(28)22-26)31-14-7-13-30-29-12-6-8-23-16-17-24-18-21-32(39)38(37(30)31)36(24)35(23)29/h1-22H
InChIKeyUAYJUHKDCPWEJQ-UHFFFAOYSA-N
XLogP10.33
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran with MolForge

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Related Compounds

N-phenyl-N-[4-(14-phenyl-6-oxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-14-yl)phenyl]dibenzofuran-3-amine
CID 129230912
N-dibenzofuran-3-yl-N-[9,9-diphenyl-6-(9-phenylfluoren-9-yl)fluoren-3-yl]dibenzofuran-3-amine
CID 140919850
2-dibenzofuran-1-yl-4-[4-(9-dibenzofuran-3-ylfluoren-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146581933
2-[4-(9-dibenzofuran-3-ylfluoren-9-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 146581865
2-[3-[4-[4-(9-dibenzofuran-3-ylfluoren-9-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146581940
2-dibenzofuran-3-yl-4-(9,9-diphenylfluoren-3-yl)-6-phenyl-1,3,5-triazine
CID 146648582
N-dibenzofuran-3-yl-7-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 163940771
N-phenanthren-9-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-3-amine
CID 121400530
2-dibenzofuran-3-yl-4-(9-phenyldibenzofuran-1-yl)-6-[3-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine
CID 174361088
N-(4-dibenzofuran-3-ylphenyl)-4-(9,9-diphenylfluoren-3-yl)-N-phenylaniline
CID 168839753
N-(9,9-diphenylfluoren-3-yl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 168790790
N-dibenzofuran-3-yl-N-(9,9-diphenylfluoren-4-yl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-amine
CID 135229394

Frequently Asked Questions

What is the IUPAC name of 3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran?
The IUPAC name of 3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran (CID 164845445) is 3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran.
What is the SMILES notation for 3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran?
The canonical SMILES for 3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran is c1ccc(C2(c3ccc4c(c3)oc3ccccc34)c3cccc4c5cccc6ccc7ccc2c(c34)c7c65)cc1.
What is the InChIKey of 3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran?
The InChIKey is UAYJUHKDCPWEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22O/c1-2-9-25(10-3-1)39(26-19-20-28-27-11-4-5-15-33(27)40-34(28)22-26)31-14-7-13-30-29-12-6-8-23-16-17-24-18-21-32(39)38(37(30)31)36(24)35(23)29/h1-22H.
What are the key properties of 3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran?
3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran has a molecular weight of 506.60 g/mol, XLogP of 10.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-phenyl-9-hexacyclo[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-decaenyl)dibenzofuran is sourced from PubChem (CID 164845445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).