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

C42H28N2S — CID 163755377

IUPAC7-(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
SMILESC1=Cc2c(sc3ccc(-c4cccc5c6c7c8ccccc8n(-c8ccccc8)c7ccc6n(-c6ccccc6)c45)cc23)CC1
InChIInChI=1S/C42H28N2S/c1-3-12-28(13-4-1)43-35-20-9-7-17-32(35)40-36(43)23-24-37-41(40)33-19-11-18-30(42(33)44(37)29-14-5-2-6-15-29)27-22-25-39-34(26-27)31-16-8-10-21-38(31)45-39/h1-9,11-20,22-26H,10,21H2
InChIKeyLTPIMKXIJVCRIT-UHFFFAOYSA-N
MW592.77 g/mol
LogP11.72
Rot. Bonds3

About 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

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 (PubChem CID 163755377) has the molecular formula C42H28N2S and a molecular weight of 592.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID163755377
Molecular FormulaC42H28N2S
Molecular Weight592.77 g/mol
Exact Mass592.20
IUPAC Name7-(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
SMILESC1=Cc2c(sc3ccc(-c4cccc5c6c7c8ccccc8n(-c8ccccc8)c7ccc6n(-c6ccccc6)c45)cc23)CC1
InChIInChI=1S/C42H28N2S/c1-3-12-28(13-4-1)43-35-20-9-7-17-32(35)40-36(43)23-24-37-41(40)33-19-11-18-30(42(33)44(37)29-14-5-2-6-15-29)27-22-25-39-34(26-27)31-16-8-10-21-38(31)45-39/h1-9,11-20,22-26H,10,21H2
InChIKeyLTPIMKXIJVCRIT-UHFFFAOYSA-N
XLogP11.72
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

7-dibenzothiophen-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 122599828
1-[9-[4-(6,7-dihydrodibenzothiophen-4-yl)dibenzothiophen-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 170203697
4-dibenzothiophen-1-yl-9-[3-[4-(6,7-dihydrodibenzothiophen-1-yl)carbazol-9-yl]phenyl]carbazole
CID 163518743
5-phenyl-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 123696000
5-(4-phenylphenyl)-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 144884862
2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole
CID 144624129
6-[9-(2,6-dipyridin-2-yl-4-pyridinyl)carbazol-3-yl]-12-phenyl-3,4-dihydro-[1]benzothiolo[3,2-a]carbazole
CID 167148711
2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 123844288
3-[4-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N,N-diphenylaniline
CID 163478286
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
9-phenyl-20-(12-phenyl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-7-(24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
CID 130369659
4-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 121244792

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=Cc2c(sc3ccc(-c4cccc5c6c7c8ccccc8n(-c8ccccc8)c7ccc6n(-c6ccccc6)c45)cc23)CC1.
What is the InChIKey of 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?
The InChIKey is LTPIMKXIJVCRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2S/c1-3-12-28(13-4-1)43-35-20-9-7-17-32(35)40-36(43)23-24-37-41(40)33-19-11-18-30(42(33)44(37)29-14-5-2-6-15-29)27-22-25-39-34(26-27)31-16-8-10-21-38(31)45-39/h1-9,11-20,22-26H,10,21H2.
What are the key properties of 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?
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 has a molecular weight of 592.77 g/mol, XLogP of 11.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163755377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).