5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

C53H35NS — CID 167032614

IUPAC5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
SMILESC=C/C=C\c1cc(-c2ccc3sc4ccc(-c5ccc6c(c5)c5ccccc5c5cc7c8ccccc8n(-c8ccccc8)c7cc65)cc4c3c2)ccc1C
InChIInChI=1S/C53H35NS/c1-3-4-12-34-27-35(20-19-33(34)2)37-22-25-52-48(29-37)49-30-38(23-26-53(49)55-52)36-21-24-42-44(28-36)40-15-8-9-16-41(40)45-31-47-43-17-10-11-18-50(43)54(51(47)32-46(42)45)39-13-6-5-7-14-39/h3-32H,1H2,2H3/b12-4-
InChIKeyYHFLEAPXISCQPW-QCDXTXTGSA-N
MW717.94 g/mol
LogP15.45
Rot. Bonds5

About 5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 167032614) has the molecular formula C53H35NS and a molecular weight of 717.94 g/mol. Its IUPAC name is 5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

Compound Name5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
PubChem CID167032614
Molecular FormulaC53H35NS
Molecular Weight717.94 g/mol
Exact Mass717.25
IUPAC Name5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
SMILESC=C/C=C\c1cc(-c2ccc3sc4ccc(-c5ccc6c(c5)c5ccccc5c5cc7c8ccccc8n(-c8ccccc8)c7cc65)cc4c3c2)ccc1C
InChIInChI=1S/C53H35NS/c1-3-4-12-34-27-35(20-19-33(34)2)37-22-25-52-48(29-37)49-30-38(23-26-53(49)55-52)36-21-24-42-44(28-36)40-15-8-9-16-41(40)45-31-47-43-17-10-11-18-50(43)54(51(47)32-46(42)45)39-13-6-5-7-14-39/h3-32H,1H2,2H3/b12-4-
InChIKeyYHFLEAPXISCQPW-QCDXTXTGSA-N
XLogP15.45
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.94
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene with MolForge

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Related Compounds

10-dibenzothiophen-2-yl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324812
3-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009509
2-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009400
2-(8-chlorodibenzothiophen-2-yl)-9-phenylcarbazole;prop-1-ene
CID 145430466
2-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-9-phenylcarbazole
CID 163575771
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
23-phenyl-10-(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 89417795
5,11-diphenyl-2-triphenylen-2-ylindolo[3,2-b]carbazole
CID 90441162
9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole
CID 154595823
7-phenyl-9-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole
CID 134223431
10-(5,7-diphenylindolo[2,3-b]carbazol-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223312
10-dibenzothiophen-2-yl-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 166009558

Frequently Asked Questions

What is the IUPAC name of 5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
The IUPAC name of 5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (CID 167032614) is 5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.
What is the SMILES notation for 5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
The canonical SMILES for 5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is C=C/C=C\c1cc(-c2ccc3sc4ccc(-c5ccc6c(c5)c5ccccc5c5cc7c8ccccc8n(-c8ccccc8)c7cc65)cc4c3c2)ccc1C.
What is the InChIKey of 5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
The InChIKey is YHFLEAPXISCQPW-QCDXTXTGSA-N. The full InChI is InChI=1S/C53H35NS/c1-3-4-12-34-27-35(20-19-33(34)2)37-22-25-52-48(29-37)49-30-38(23-26-53(49)55-52)36-21-24-42-44(28-36)40-15-8-9-16-41(40)45-31-47-43-17-10-11-18-50(43)54(51(47)32-46(42)45)39-13-6-5-7-14-39/h3-32H,1H2,2H3/b12-4-.
What are the key properties of 5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 717.94 g/mol, XLogP of 15.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 167032614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).