4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C63H39N5OS — CID 130223059

IUPAC4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)cc(-c3nc(-c4cc(-c5ccccn5)cc(-c5ccccn5)c4)nc4c3oc3ccccc34)c21
InChIInChI=1S/C63H39N5OS/c1-63(2)48-23-9-5-17-40(48)46-34-39(68-51-26-10-6-20-43(51)54-41-18-3-4-19-42(41)55-45-22-8-12-28-53(45)70-61(55)59(54)68)35-47(56(46)63)58-60-57(44-21-7-11-27-52(44)69-60)66-62(67-58)38-32-36(49-24-13-15-29-64-49)31-37(33-38)50-25-14-16-30-65-50/h3-35H,1-2H3
InChIKeyBSUOMZVHBUGGGG-UHFFFAOYSA-N
MW914.11 g/mol
LogP16.76
Rot. Bonds5

About 4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 130223059) has the molecular formula C63H39N5OS and a molecular weight of 914.11 g/mol. Its IUPAC name is 4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID130223059
Molecular FormulaC63H39N5OS
Molecular Weight914.11 g/mol
Exact Mass913.29
IUPAC Name4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)cc(-c3nc(-c4cc(-c5ccccn5)cc(-c5ccccn5)c4)nc4c3oc3ccccc34)c21
InChIInChI=1S/C63H39N5OS/c1-63(2)48-23-9-5-17-40(48)46-34-39(68-51-26-10-6-20-43(51)54-41-18-3-4-19-42(41)55-45-22-8-12-28-53(45)70-61(55)59(54)68)35-47(56(46)63)58-60-57(44-21-7-11-27-52(44)69-60)66-62(67-58)38-32-36(49-24-13-15-29-64-49)31-37(33-38)50-25-14-16-30-65-50/h3-35H,1-2H3
InChIKeyBSUOMZVHBUGGGG-UHFFFAOYSA-N
XLogP16.76
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.11
LogP ≤ 516.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 130223059) is 4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2cc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)cc(-c3nc(-c4cc(-c5ccccn5)cc(-c5ccccn5)c4)nc4c3oc3ccccc34)c21.
What is the InChIKey of 4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is BSUOMZVHBUGGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N5OS/c1-63(2)48-23-9-5-17-40(48)46-34-39(68-51-26-10-6-20-43(51)54-41-18-3-4-19-42(41)55-45-22-8-12-28-53(45)70-61(55)59(54)68)35-47(56(46)63)58-60-57(44-21-7-11-27-52(44)69-60)66-62(67-58)38-32-36(49-24-13-15-29-64-49)31-37(33-38)50-25-14-16-30-65-50/h3-35H,1-2H3.
What are the key properties of 4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 914.11 g/mol, XLogP of 16.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,9-dimethyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)fluoren-1-yl]-2-(3,5-dipyridin-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 130223059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).