2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline

C43H26N2O2 — CID 138573838

IUPAC2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)Oc2cccc(-c3ccc5ccc6cccnc6c5n3)c2O4)cc1
InChIInChI=1S/C43H26N2O2/c1-3-12-29(13-4-1)43(30-14-5-2-6-15-30)34-18-8-7-16-31(34)33-25-38-39(26-35(33)43)46-37-19-9-17-32(42(37)47-38)36-23-22-28-21-20-27-11-10-24-44-40(27)41(28)45-36/h1-26H
InChIKeyOWIIWSZUJWHLSO-UHFFFAOYSA-N
MW602.69 g/mol
LogP10.71
Rot. Bonds3

About 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline

2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline (PubChem CID 138573838) has the molecular formula C43H26N2O2 and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline
PubChem CID138573838
Molecular FormulaC43H26N2O2
Molecular Weight602.69 g/mol
Exact Mass602.20
IUPAC Name2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)Oc2cccc(-c3ccc5ccc6cccnc6c5n3)c2O4)cc1
InChIInChI=1S/C43H26N2O2/c1-3-12-29(13-4-1)43(30-14-5-2-6-15-30)34-18-8-7-16-31(34)33-25-38-39(26-35(33)43)46-37-19-9-17-32(42(37)47-38)36-23-22-28-21-20-27-11-10-24-44-40(27)41(28)45-36/h1-26H
InChIKeyOWIIWSZUJWHLSO-UHFFFAOYSA-N
XLogP10.71
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline with MolForge

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Related Compounds

2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)quinoline
CID 138573721
2-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]pyridine
CID 138574011
4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine
CID 138573850
2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline
CID 166914697
2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline
CID 138573471
2-(2-anthracen-9-yl-9,9-diphenylfluoren-3-yl)-1,10-phenanthroline
CID 142453502
2-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylquinoline
CID 138573853
2-(9,9-diphenyl-2-quinolin-6-ylfluoren-3-yl)-1,10-phenanthroline
CID 142453620
16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 138574315
2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline
CID 166908205
4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile
CID 142453679
4-[3-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-2-yl]benzonitrile
CID 142453638

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline?
The IUPAC name of 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline (CID 138573838) is 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline?
The canonical SMILES for 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)Oc2cccc(-c3ccc5ccc6cccnc6c5n3)c2O4)cc1.
What is the InChIKey of 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline?
The InChIKey is OWIIWSZUJWHLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2O2/c1-3-12-29(13-4-1)43(30-14-5-2-6-15-30)34-18-8-7-16-31(34)33-25-38-39(26-35(33)43)46-37-19-9-17-32(42(37)47-38)36-23-22-28-21-20-27-11-10-24-44-40(27)41(28)45-36/h1-26H.
What are the key properties of 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline?
2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline has a molecular weight of 602.69 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline is sourced from PubChem (CID 138573838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).