12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C48H35N3S — CID 144943387

IUPAC12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESC1=Cc2c(sc3ccc(C4=CC(c5cccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)c5)NC(c5ccccc5)N4)cc23)CC1
InChIInChI=1S/C48H35N3S/c1-2-13-32(14-3-1)48-49-40(29-41(50-48)34-23-26-45-39(28-34)38-19-8-9-20-44(38)52-45)33-15-10-16-35(27-33)51-42-24-21-30-11-4-6-17-36(30)46(42)47-37-18-7-5-12-31(37)22-25-43(47)51/h1-8,10-19,21-29,40,48-50H,9,20H2
InChIKeyWVULKGNJXKYRPL-UHFFFAOYSA-N
MW685.90 g/mol
LogP12.24
Rot. Bonds4

About 12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 144943387) has the molecular formula C48H35N3S and a molecular weight of 685.90 g/mol. Its IUPAC name is 12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID144943387
Molecular FormulaC48H35N3S
Molecular Weight685.90 g/mol
Exact Mass685.26
IUPAC Name12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESC1=Cc2c(sc3ccc(C4=CC(c5cccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)c5)NC(c5ccccc5)N4)cc23)CC1
InChIInChI=1S/C48H35N3S/c1-2-13-32(14-3-1)48-49-40(29-41(50-48)34-23-26-45-39(28-34)38-19-8-9-20-44(38)52-45)33-15-10-16-35(27-33)51-42-24-21-30-11-4-6-17-36(30)46(42)47-37-18-7-5-12-31(37)22-25-43(47)51/h1-8,10-19,21-29,40,48-50H,9,20H2
InChIKeyWVULKGNJXKYRPL-UHFFFAOYSA-N
XLogP12.24
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 512.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 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

12-[4-(6-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145156400
7-(6,7-dihydrodibenzothiophen-2-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163755377
9-[3-(6-naphthalen-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162777
6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine
CID 126517851
4-dibenzothiophen-1-yl-9-[3-[4-(6,7-dihydrodibenzothiophen-1-yl)carbazol-9-yl]phenyl]carbazole
CID 163518743
12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 144942983
12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118535684
5-phenyl-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 123696000
12-[4-(6-dibenzothiophen-4-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145156440
4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167250407
3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole
CID 144578826
6-[3-[4-[4-(1,2-dihydropyridin-4-yl)phenyl]-6-pyridin-4-yl-1,2,3,4-tetrahydropyrimidin-2-yl]phenyl]-2,3-diphenylthieno[3,2-c]carbazole
CID 118228086

Frequently Asked Questions

What is the IUPAC name of 12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 144943387) is 12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is C1=Cc2c(sc3ccc(C4=CC(c5cccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)c5)NC(c5ccccc5)N4)cc23)CC1.
What is the InChIKey of 12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is WVULKGNJXKYRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3S/c1-2-13-32(14-3-1)48-49-40(29-41(50-48)34-23-26-45-39(28-34)38-19-8-9-20-44(38)52-45)33-15-10-16-35(27-33)51-42-24-21-30-11-4-6-17-36(30)46(42)47-37-18-7-5-12-31(37)22-25-43(47)51/h1-8,10-19,21-29,40,48-50H,9,20H2.
What are the key properties of 12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 685.90 g/mol, XLogP of 12.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 144943387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).