13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C48H28F4N2 — CID 123799271

IUPAC13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESCC=Cc1c(C)ccc2c(-c3c(F)c(F)c(-c4c5ccc6ccccc6c5nc5c4ccc4ccccc45)c(F)c3F)c3ccc4ccccc4c3nc12
InChIInChI=1S/C48H28F4N2/c1-3-10-29-25(2)17-21-33-37(34-22-18-26-11-4-7-14-30(26)46(34)53-45(29)33)39-41(49)43(51)40(44(52)42(39)50)38-35-23-19-27-12-5-8-15-31(27)47(35)54-48-32-16-9-6-13-28(32)20-24-36(38)48/h3-24H,1-2H3
InChIKeyQZGCHARKCOFTBS-UHFFFAOYSA-N
MW708.76 g/mol
LogP13.78
Rot. Bonds3

About 13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 123799271) has the molecular formula C48H28F4N2 and a molecular weight of 708.76 g/mol. Its IUPAC name is 13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID123799271
Molecular FormulaC48H28F4N2
Molecular Weight708.76 g/mol
Exact Mass708.22
IUPAC Name13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESCC=Cc1c(C)ccc2c(-c3c(F)c(F)c(-c4c5ccc6ccccc6c5nc5c4ccc4ccccc45)c(F)c3F)c3ccc4ccccc4c3nc12
InChIInChI=1S/C48H28F4N2/c1-3-10-29-25(2)17-21-33-37(34-22-18-26-11-4-7-14-30(26)46(34)53-45(29)33)39-41(49)43(51)40(44(52)42(39)50)38-35-23-19-27-12-5-8-15-31(27)47(35)54-48-32-16-9-6-13-28(32)20-24-36(38)48/h3-24H,1-2H3
InChIKeyQZGCHARKCOFTBS-UHFFFAOYSA-N
XLogP13.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.76
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The IUPAC name of 13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 123799271) is 13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.
What is the SMILES notation for 13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The canonical SMILES for 13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is CC=Cc1c(C)ccc2c(-c3c(F)c(F)c(-c4c5ccc6ccccc6c5nc5c4ccc4ccccc45)c(F)c3F)c3ccc4ccccc4c3nc12.
What is the InChIKey of 13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The InChIKey is QZGCHARKCOFTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28F4N2/c1-3-10-29-25(2)17-21-33-37(34-22-18-26-11-4-7-14-30(26)46(34)53-45(29)33)39-41(49)43(51)40(44(52)42(39)50)38-35-23-19-27-12-5-8-15-31(27)47(35)54-48-32-16-9-6-13-28(32)20-24-36(38)48/h3-24H,1-2H3.
What are the key properties of 13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 708.76 g/mol, XLogP of 13.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2,3,5,6-tetrafluoro-4-(10-methyl-11-prop-1-enylbenzo[c]acridin-7-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 123799271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).