2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol

C69H49NO3 — CID 146554902

IUPAC2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol
SMILESC#C/C(=C\C=C/C)C1=C(c2ccc3c(c2)-c2cc(-c4cccc5oc6ccccc6c45)ccc2-c2cc(-c4cccc5oc6ccccc6c45)ccc2N3c2ccc(-c3ccccc3)cc2C(C)(C)O)C=CC1
InChIInChI=1S/C69H49NO3/c1-5-7-18-43(6-2)49-23-15-24-50(49)46-33-36-61-58(40-46)56-39-47(51-25-16-29-65-67(51)54-21-11-13-27-63(54)72-65)31-35-53(56)57-41-48(52-26-17-30-66-68(52)55-22-12-14-28-64(55)73-66)34-37-60(57)70(61)62-38-32-45(42-59(62)69(3,4)71)44-19-9-8-10-20-44/h2,5,7-22,24-42,71H,23H2,1,3-4H3/b7-5-,43-18+
InChIKeyHXQNRRVWNLWLLS-KHEVHZFZSA-N
MW940.16 g/mol
LogP18.68
Rot. Bonds8

About 2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol

2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol (PubChem CID 146554902) has the molecular formula C69H49NO3 and a molecular weight of 940.16 g/mol. Its IUPAC name is 2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol
PubChem CID146554902
Molecular FormulaC69H49NO3
Molecular Weight940.16 g/mol
Exact Mass939.37
IUPAC Name2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol
SMILESC#C/C(=C\C=C/C)C1=C(c2ccc3c(c2)-c2cc(-c4cccc5oc6ccccc6c45)ccc2-c2cc(-c4cccc5oc6ccccc6c45)ccc2N3c2ccc(-c3ccccc3)cc2C(C)(C)O)C=CC1
InChIInChI=1S/C69H49NO3/c1-5-7-18-43(6-2)49-23-15-24-50(49)46-33-36-61-58(40-46)56-39-47(51-25-16-29-65-67(51)54-21-11-13-27-63(54)72-65)31-35-53(56)57-41-48(52-26-17-30-66-68(52)55-22-12-14-28-64(55)73-66)34-37-60(57)70(61)62-38-32-45(42-59(62)69(3,4)71)44-19-9-8-10-20-44/h2,5,7-22,24-42,71H,23H2,1,3-4H3/b7-5-,43-18+
InChIKeyHXQNRRVWNLWLLS-KHEVHZFZSA-N
XLogP18.68
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.16
LogP ≤ 518.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,10-di(dibenzofuran-1-yl)-18-[2-(2-methylphenyl)cyclopenta-1,4-dien-1-yl]-14-(2-penta-1,2-dien-3-yl-4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaene
CID 145108575
14-(2-chlorophenyl)-10,18-di(dibenzofuran-1-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
CID 121446907
4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171399750
4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 171399740
1-[3-[3-[3-(3-dibenzofuran-1-ylphenyl)phenyl]phenyl]phenyl]dibenzofuran
CID 90265769
11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177067528
9-[2-(3-dibenzofuran-1-ylphenyl)phenyl]-3,6-diphenylcarbazole
CID 166037435
1-[3,5-bis(3-phenylphenyl)phenyl]dibenzofuran
CID 154618828
9-[4-[4-[4-(3-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-(3-phenylphenyl)phenyl]carbazole
CID 139303441
1-(3-dibenzofuran-1-ylphenyl)dibenzofuran
CID 170213719
2-(6-dibenzofuran-1-yl-2-phenyl-9H-fluoren-9-yl)-4,6-diphenyl-1,3,5-triazine
CID 169033683
9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 155232440

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol?
The IUPAC name of 2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol (CID 146554902) is 2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol?
The canonical SMILES for 2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol is C#C/C(=C\C=C/C)C1=C(c2ccc3c(c2)-c2cc(-c4cccc5oc6ccccc6c45)ccc2-c2cc(-c4cccc5oc6ccccc6c45)ccc2N3c2ccc(-c3ccccc3)cc2C(C)(C)O)C=CC1.
What is the InChIKey of 2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol?
The InChIKey is HXQNRRVWNLWLLS-KHEVHZFZSA-N. The full InChI is InChI=1S/C69H49NO3/c1-5-7-18-43(6-2)49-23-15-24-50(49)46-33-36-61-58(40-46)56-39-47(51-25-16-29-65-67(51)54-21-11-13-27-63(54)72-65)31-35-53(56)57-41-48(52-26-17-30-66-68(52)55-22-12-14-28-64(55)73-66)34-37-60(57)70(61)62-38-32-45(42-59(62)69(3,4)71)44-19-9-8-10-20-44/h2,5,7-22,24-42,71H,23H2,1,3-4H3/b7-5-,43-18+.
What are the key properties of 2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol?
2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol has a molecular weight of 940.16 g/mol, XLogP of 18.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4,10-di(dibenzofuran-1-yl)-18-[2-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]cyclopenta-1,4-dien-1-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8(13),9,11,16,18-nonaen-14-yl]-5-phenylphenyl]propan-2-ol is sourced from PubChem (CID 146554902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).