8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline

C40H25NO — CID 144854500

IUPAC8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline
SMILESC1=CCC=c2c(-c3ccc4oc5ccc(-c6cccc7cccnc67)c6cccc(c7cccc3c47)c56)cccc2=C1
InChIInChI=1S/C40H25NO/c1-2-9-25-10-4-14-28(27(25)13-3-1)29-20-22-36-38-31(29)15-6-17-33(38)34-18-7-16-32-30(21-23-37(42-36)39(32)34)35-19-5-11-26-12-8-24-41-40(26)35/h1-2,4-24H,3H2
InChIKeyBTLFTKWSCUMJMN-UHFFFAOYSA-N
MW535.65 g/mol
LogP9.30
Rot. Bonds2

About 8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline

8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline (PubChem CID 144854500) has the molecular formula C40H25NO and a molecular weight of 535.65 g/mol. Its IUPAC name is 8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline.

Molecular Properties

Compound Name8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline
PubChem CID144854500
Molecular FormulaC40H25NO
Molecular Weight535.65 g/mol
Exact Mass535.19
IUPAC Name8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline
SMILESC1=CCC=c2c(-c3ccc4oc5ccc(-c6cccc7cccnc67)c6cccc(c7cccc3c47)c56)cccc2=C1
InChIInChI=1S/C40H25NO/c1-2-9-25-10-4-14-28(27(25)13-3-1)29-20-22-36-38-31(29)15-6-17-33(38)34-18-7-16-32-30(21-23-37(42-36)39(32)34)35-19-5-11-26-12-8-24-41-40(26)35/h1-2,4-24H,3H2
InChIKeyBTLFTKWSCUMJMN-UHFFFAOYSA-N
XLogP9.30
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline?
The IUPAC name of 8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline (CID 144854500) is 8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline.
What is the SMILES notation for 8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline?
The canonical SMILES for 8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline is C1=CCC=c2c(-c3ccc4oc5ccc(-c6cccc7cccnc67)c6cccc(c7cccc3c47)c56)cccc2=C1.
What is the InChIKey of 8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline?
The InChIKey is BTLFTKWSCUMJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NO/c1-2-9-25-10-4-14-28(27(25)13-3-1)29-20-22-36-38-31(29)15-6-17-33(38)34-18-7-16-32-30(21-23-37(42-36)39(32)34)35-19-5-11-26-12-8-24-41-40(26)35/h1-2,4-24H,3H2.
What are the key properties of 8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline?
8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline has a molecular weight of 535.65 g/mol, XLogP of 9.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[15-(8H-benzo[7]annulen-1-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]quinoline is sourced from PubChem (CID 144854500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).