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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine

C42H31NO2 — CID 138574159

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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine
SMILESC=CCc1cc(/C=C/C)nc(-c2cccc3c2Oc2cc4c(cc2O3)-c2ccccc2C4(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C42H31NO2/c1-3-14-28-24-31(15-4-2)43-37(25-28)33-21-13-23-38-41(33)45-40-27-36-34(26-39(40)44-38)32-20-11-12-22-35(32)42(36,29-16-7-5-8-17-29)30-18-9-6-10-19-30/h3-13,15-27H,1,14H2,2H3/b15-4+
InChIKeySJEPKOHYEWZPBU-SYZQJQIISA-N
MW581.72 g/mol
LogP10.77
Rot. Bonds6

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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine

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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine (PubChem CID 138574159) has the molecular formula C42H31NO2 and a molecular weight of 581.72 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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine.

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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine
PubChem CID138574159
Molecular FormulaC42H31NO2
Molecular Weight581.72 g/mol
Exact Mass581.24
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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine
SMILESC=CCc1cc(/C=C/C)nc(-c2cccc3c2Oc2cc4c(cc2O3)-c2ccccc2C4(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C42H31NO2/c1-3-14-28-24-31(15-4-2)43-37(25-28)33-21-13-23-38-41(33)45-40-27-36-34(26-39(40)44-38)32-20-11-12-22-35(32)42(36,29-16-7-5-8-17-29)30-18-9-6-10-19-30/h3-13,15-27H,1,14H2,2H3/b15-4+
InChIKeySJEPKOHYEWZPBU-SYZQJQIISA-N
XLogP10.77
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine 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]-4-phenylquinoline
CID 138573853
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
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
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
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-(2,4-dimethylphenyl)-4-[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-16-yl)phenyl]-6-phenylpyridine
CID 138574166
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-16-yl)-4-(4-phenylphenyl)quinazoline
CID 138573837
2-[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)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 138573675
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)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 163599586
2-[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(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138573974
2-(10,10-dimethyl-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 138573520

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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine?
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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine (CID 138574159) 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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine.
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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine?
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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine is C=CCc1cc(/C=C/C)nc(-c2cccc3c2Oc2cc4c(cc2O3)-c2ccccc2C4(c2ccccc2)c2ccccc2)c1.
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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine?
The InChIKey is SJEPKOHYEWZPBU-SYZQJQIISA-N. The full InChI is InChI=1S/C42H31NO2/c1-3-14-28-24-31(15-4-2)43-37(25-28)33-21-13-23-38-41(33)45-40-27-36-34(26-39(40)44-38)32-20-11-12-22-35(32)42(36,29-16-7-5-8-17-29)30-18-9-6-10-19-30/h3-13,15-27H,1,14H2,2H3/b15-4+.
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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine?
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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine has a molecular weight of 581.72 g/mol, XLogP of 10.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 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-16-yl)-6-[(E)-prop-1-enyl]-4-prop-2-enylpyridine is sourced from PubChem (CID 138574159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).