11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene

C41H34N2O2 — CID 159378826

IUPAC11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene
SMILESCC(C)c1cccc(C(C)C)c1C1C=CN=C1c1cccc(Oc2cc3c(ccc4cccnc43)c3c2oc2ccccc23)c1
InChIInChI=1S/C41H34N2O2/c1-24(2)29-14-8-15-30(25(3)4)37(29)33-19-21-43-40(33)27-10-7-12-28(22-27)44-36-23-34-31(18-17-26-11-9-20-42-39(26)34)38-32-13-5-6-16-35(32)45-41(36)38/h5-25,33H,1-4H3
InChIKeyRKMQXFGKFUAJNS-UHFFFAOYSA-N
MW586.74 g/mol
LogP11.43
Rot. Bonds6

About 11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene

11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene (PubChem CID 159378826) has the molecular formula C41H34N2O2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene.

Molecular Properties

Compound Name11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene
PubChem CID159378826
Molecular FormulaC41H34N2O2
Molecular Weight586.74 g/mol
Exact Mass586.26
IUPAC Name11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene
SMILESCC(C)c1cccc(C(C)C)c1C1C=CN=C1c1cccc(Oc2cc3c(ccc4cccnc43)c3c2oc2ccccc23)c1
InChIInChI=1S/C41H34N2O2/c1-24(2)29-14-8-15-30(25(3)4)37(29)33-19-21-43-40(33)27-10-7-12-28(22-27)44-36-23-34-31(18-17-26-11-9-20-42-39(26)34)38-32-13-5-6-16-35(32)45-41(36)38/h5-25,33H,1-4H3
InChIKeyRKMQXFGKFUAJNS-UHFFFAOYSA-N
XLogP11.43
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene with MolForge

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Related Compounds

11-(3-pyridin-2-ylphenoxy)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene
CID 158397199
11-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
CID 158805068
11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
CID 158805069
14-[2,6-di(propan-2-yl)phenyl]-18-phenoxy-10-phenyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
CID 118662656
2-(3-dibenzofuran-4-yl-5-pyridin-3-ylphenyl)-1,10-phenanthroline
CID 155235089
4-dibenzofuran-4-yl-10-propan-2-ylbenzo[h]quinazoline
CID 162693258
16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene
CID 159166828
5-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 139383057
benzo[h]quinoline;naphthalene
CID 175017782
3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline
CID 138739098
CID 171438435
CID 171438435
13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
CID 71229701

Frequently Asked Questions

What is the IUPAC name of 11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene?
The IUPAC name of 11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene (CID 159378826) is 11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene.
What is the SMILES notation for 11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene?
The canonical SMILES for 11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene is CC(C)c1cccc(C(C)C)c1C1C=CN=C1c1cccc(Oc2cc3c(ccc4cccnc43)c3c2oc2ccccc23)c1.
What is the InChIKey of 11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene?
The InChIKey is RKMQXFGKFUAJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2O2/c1-24(2)29-14-8-15-30(25(3)4)37(29)33-19-21-43-40(33)27-10-7-12-28(22-27)44-36-23-34-31(18-17-26-11-9-20-42-39(26)34)38-32-13-5-6-16-35(32)45-41(36)38/h5-25,33H,1-4H3.
What are the key properties of 11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene?
11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene has a molecular weight of 586.74 g/mol, XLogP of 11.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[3-[2,6-di(propan-2-yl)phenyl]-3H-pyrrol-2-yl]phenoxy]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene is sourced from PubChem (CID 159378826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).