16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene

C42H27NS — CID 145347742

IUPAC16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
SMILESC1=CC(n2c3ccc(-c4cccc5c4sc4ccccc45)cc3c3ccc4c5ccccc5c5ccccc5c4c32)=CCC1
InChIInChI=1S/C42H27NS/c1-2-11-27(12-3-1)43-38-24-21-26(28-18-10-19-36-32-16-8-9-20-39(32)44-42(28)36)25-37(38)35-23-22-34-31-15-5-4-13-29(31)30-14-6-7-17-33(30)40(34)41(35)43/h2,4-25H,1,3H2
InChIKeyJQSUPHSMODCXSZ-UHFFFAOYSA-N
MW577.75 g/mol
LogP12.48
Rot. Bonds2

About 16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene

16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene (PubChem CID 145347742) has the molecular formula C42H27NS and a molecular weight of 577.75 g/mol. Its IUPAC name is 16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene.

Molecular Properties

Compound Name16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
PubChem CID145347742
Molecular FormulaC42H27NS
Molecular Weight577.75 g/mol
Exact Mass577.19
IUPAC Name16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
SMILESC1=CC(n2c3ccc(-c4cccc5c4sc4ccccc45)cc3c3ccc4c5ccccc5c5ccccc5c4c32)=CCC1
InChIInChI=1S/C42H27NS/c1-2-11-27(12-3-1)43-38-24-21-26(28-18-10-19-36-32-16-8-9-20-39(32)44-42(28)36)25-37(38)35-23-22-34-31-15-5-4-13-29(31)30-14-6-7-17-33(30)40(34)41(35)43/h2,4-25H,1,3H2
InChIKeyJQSUPHSMODCXSZ-UHFFFAOYSA-N
XLogP12.48
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene with MolForge

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Related Compounds

20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene
CID 146180261
24-(3-dibenzothiophen-4-ylphenyl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574824
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591247
3-cyclohexa-1,5-dien-1-yl-9-dibenzothiophen-1-ylcarbazole
CID 129111753
5,12-bis(3-dibenzothiophen-4-ylphenyl)indolo[3,2-c]carbazole
CID 172515282
3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole
CID 87156361
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
3-dibenzothiophen-1-yl-9-dibenzothiophen-4-yl-6-phenylcarbazole
CID 163571308
9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole
CID 137245380
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 126718367

Frequently Asked Questions

What is the IUPAC name of 16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?
The IUPAC name of 16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene (CID 145347742) is 16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene.
What is the SMILES notation for 16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?
The canonical SMILES for 16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene is C1=CC(n2c3ccc(-c4cccc5c4sc4ccccc45)cc3c3ccc4c5ccccc5c5ccccc5c4c32)=CCC1.
What is the InChIKey of 16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?
The InChIKey is JQSUPHSMODCXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NS/c1-2-11-27(12-3-1)43-38-24-21-26(28-18-10-19-36-32-16-8-9-20-39(32)44-42(28)36)25-37(38)35-23-22-34-31-15-5-4-13-29(31)30-14-6-7-17-33(30)40(34)41(35)43/h2,4-25H,1,3H2.
What are the key properties of 16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?
16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene has a molecular weight of 577.75 g/mol, XLogP of 12.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene is sourced from PubChem (CID 145347742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).