17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene

C38H29NO6 — CID 175618078

IUPAC17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene
SMILESCOc1cc2c3cc(OC)c(OC)cc3c3c(cc(OC)c4oc(-c5c6ccccc6cc6ccccc56)nc43)c2cc1OC
InChIInChI=1S/C38H29NO6/c1-40-29-15-24-25-16-31(42-3)32(43-4)18-27(25)34-28(26(24)17-30(29)41-2)19-33(44-5)37-36(34)39-38(45-37)35-22-12-8-6-10-20(22)14-21-11-7-9-13-23(21)35/h6-19H,1-5H3
InChIKeyOXWZRXIDEHYPQH-UHFFFAOYSA-N
MW595.65 g/mol
LogP9.30
Rot. Bonds6

About 17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene

17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene (PubChem CID 175618078) has the molecular formula C38H29NO6 and a molecular weight of 595.65 g/mol. Its IUPAC name is 17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene.

Molecular Properties

Compound Name17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene
PubChem CID175618078
Molecular FormulaC38H29NO6
Molecular Weight595.65 g/mol
Exact Mass595.20
IUPAC Name17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene
SMILESCOc1cc2c3cc(OC)c(OC)cc3c3c(cc(OC)c4oc(-c5c6ccccc6cc6ccccc56)nc43)c2cc1OC
InChIInChI=1S/C38H29NO6/c1-40-29-15-24-25-16-31(42-3)32(43-4)18-27(25)34-28(26(24)17-30(29)41-2)19-33(44-5)37-36(34)39-38(45-37)35-22-12-8-6-10-20(22)14-21-11-7-9-13-23(21)35/h6-19H,1-5H3
InChIKeyOXWZRXIDEHYPQH-UHFFFAOYSA-N
XLogP9.30
TPSA72.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
The IUPAC name of 17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene (CID 175618078) is 17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene.
What is the SMILES notation for 17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
The canonical SMILES for 17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene is COc1cc2c3cc(OC)c(OC)cc3c3c(cc(OC)c4oc(-c5c6ccccc6cc6ccccc56)nc43)c2cc1OC.
What is the InChIKey of 17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
The InChIKey is OXWZRXIDEHYPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29NO6/c1-40-29-15-24-25-16-31(42-3)32(43-4)18-27(25)34-28(26(24)17-30(29)41-2)19-33(44-5)37-36(34)39-38(45-37)35-22-12-8-6-10-20(22)14-21-11-7-9-13-23(21)35/h6-19H,1-5H3.
What are the key properties of 17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene has a molecular weight of 595.65 g/mol, XLogP of 9.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene is sourced from PubChem (CID 175618078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).