11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline

C44H25N3O — CID 138662870

IUPAC11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline
SMILESc1ccc2c(c1)ccc1c3cc(-c4ccc(-c5c6ccccc6nc6oc7ccccc7c56)cc4)ccc3n3c4ccccc4nc3c21
InChIInChI=1S/C44H25N3O/c1-2-10-30-27(9-1)21-23-31-34-25-29(22-24-37(34)47-38-15-7-6-14-36(38)45-43(47)41(30)31)26-17-19-28(20-18-26)40-32-11-3-5-13-35(32)46-44-42(40)33-12-4-8-16-39(33)48-44/h1-25H
InChIKeyXTVFZBNTQJYANC-UHFFFAOYSA-N
MW611.70 g/mol
LogP11.73
Rot. Bonds2

About 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline

11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline (PubChem CID 138662870) has the molecular formula C44H25N3O and a molecular weight of 611.70 g/mol. Its IUPAC name is 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline.

Molecular Properties

Compound Name11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline
PubChem CID138662870
Molecular FormulaC44H25N3O
Molecular Weight611.70 g/mol
Exact Mass611.20
IUPAC Name11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline
SMILESc1ccc2c(c1)ccc1c3cc(-c4ccc(-c5c6ccccc6nc6oc7ccccc7c56)cc4)ccc3n3c4ccccc4nc3c21
InChIInChI=1S/C44H25N3O/c1-2-10-30-27(9-1)21-23-31-34-25-29(22-24-37(34)47-38-15-7-6-14-36(38)45-43(47)41(30)31)26-17-19-28(20-18-26)40-32-11-3-5-13-35(32)46-44-42(40)33-12-4-8-16-39(33)48-44/h1-25H
InChIKeyXTVFZBNTQJYANC-UHFFFAOYSA-N
XLogP11.73
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline with MolForge

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Related Compounds

11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline
CID 138662840
30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene
CID 139435876
11-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)-[1]benzofuro[2,3-b]quinoline;11-(9,10-diphenylanthracen-2-yl)-[1]benzofuro[2,3-b]quinoline;11-[4-(2-methylbenzimidazol-1-yl)phenyl]-[1]benzofuro[2,3-b]quinoline;11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-b]quinoline
CID 159434078
N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 71229682
13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71230060
6-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene
CID 58281866
13-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71229737
14-(4-phenylphenyl)-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 71229956
13-phenanthren-3-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122593145
11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-b]quinoline
CID 138661799
11-[3-(10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[2,3-b]quinoline
CID 138662527
14-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 89391817

Frequently Asked Questions

What is the IUPAC name of 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline?
The IUPAC name of 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline (CID 138662870) is 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline.
What is the SMILES notation for 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline?
The canonical SMILES for 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline is c1ccc2c(c1)ccc1c3cc(-c4ccc(-c5c6ccccc6nc6oc7ccccc7c56)cc4)ccc3n3c4ccccc4nc3c21.
What is the InChIKey of 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline?
The InChIKey is XTVFZBNTQJYANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3O/c1-2-10-30-27(9-1)21-23-31-34-25-29(22-24-37(34)47-38-15-7-6-14-36(38)45-43(47)41(30)31)26-17-19-28(20-18-26)40-32-11-3-5-13-35(32)46-44-42(40)33-12-4-8-16-39(33)48-44/h1-25H.
What are the key properties of 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline?
11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline has a molecular weight of 611.70 g/mol, XLogP of 11.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline is sourced from PubChem (CID 138662870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).