12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

C54H33N3S — CID 118375907

IUPAC12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
SMILESC1=CC2=C3C(=CC=C4C(c5cc(-c6ccccc6)nc(-c6cc7c(c8ccccc8n7-c7ccccc7)c7c6ccc6c8ccccc8sc67)n5)=CC=C(C=C2)C43)C1
InChIInChI=1S/C54H33N3S/c1-3-12-32(13-4-1)44-31-45(37-26-24-35-23-22-33-14-11-15-34-25-27-39(37)50(35)49(33)34)56-54(55-44)43-30-47-51(42-19-7-9-20-46(42)57(47)36-16-5-2-6-17-36)52-40(43)28-29-41-38-18-8-10-21-48(38)58-53(41)52/h1-14,16-31,50H,15H2
InChIKeyQIFKDEJZOGBZOJ-UHFFFAOYSA-N
MW755.95 g/mol
LogP14.06
Rot. Bonds4

About 12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (PubChem CID 118375907) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
PubChem CID118375907
Molecular FormulaC54H33N3S
Molecular Weight755.95 g/mol
Exact Mass755.24
IUPAC Name12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
SMILESC1=CC2=C3C(=CC=C4C(c5cc(-c6ccccc6)nc(-c6cc7c(c8ccccc8n7-c7ccccc7)c7c6ccc6c8ccccc8sc67)n5)=CC=C(C=C2)C43)C1
InChIInChI=1S/C54H33N3S/c1-3-12-32(13-4-1)44-31-45(37-26-24-35-23-22-33-14-11-15-34-25-27-39(37)50(35)49(33)34)56-54(55-44)43-30-47-51(42-19-7-9-20-46(42)57(47)36-16-5-2-6-17-36)52-40(43)28-29-41-38-18-8-10-21-48(38)58-53(41)52/h1-14,16-31,50H,15H2
InChIKeyQIFKDEJZOGBZOJ-UHFFFAOYSA-N
XLogP14.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene with MolForge

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Related Compounds

12-[4-(8,10b-dihydropyren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 118375893
12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
CID 118375912
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154692
5-[3-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154538
4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
CID 118154323
9-(3-dibenzothiophen-4-ylphenyl)-14-(4,6-diphenylpyrimidin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140937295
9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole
CID 129225566
5-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 130265429
2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 118507640
9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 122465993
2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine
CID 142490992
5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 140922167

Frequently Asked Questions

What is the IUPAC name of 12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The IUPAC name of 12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (CID 118375907) is 12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.
What is the SMILES notation for 12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The canonical SMILES for 12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is C1=CC2=C3C(=CC=C4C(c5cc(-c6ccccc6)nc(-c6cc7c(c8ccccc8n7-c7ccccc7)c7c6ccc6c8ccccc8sc67)n5)=CC=C(C=C2)C43)C1.
What is the InChIKey of 12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The InChIKey is QIFKDEJZOGBZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-3-12-32(13-4-1)44-31-45(37-26-24-35-23-22-33-14-11-15-34-25-27-39(37)50(35)49(33)34)56-54(55-44)43-30-47-51(42-19-7-9-20-46(42)57(47)36-16-5-2-6-17-36)52-40(43)28-29-41-38-18-8-10-21-48(38)58-53(41)52/h1-14,16-31,50H,15H2.
What are the key properties of 12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene has a molecular weight of 755.95 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 118375907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).