6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene

C55H40S — CID 130212150

IUPAC6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
SMILESC/C=C\C=C/Cc1ccc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccc6cc7sc8ccccc8c7cc6c4-5)c4ccccc34)cc2c1
InChIInChI=1S/C55H40S/c1-4-5-6-7-14-34-21-22-35-23-24-37(30-39(35)29-34)52-41-16-8-10-18-43(41)53(44-19-11-9-17-42(44)52)38-25-27-45-49(31-38)55(2,3)48-28-26-36-32-51-47(33-46(36)54(45)48)40-15-12-13-20-50(40)56-51/h4-13,15-33H,14H2,1-3H3/b5-4-,7-6-
InChIKeyPLPPSOGRDBSKSG-RZSVFLSASA-N
MW732.99 g/mol
LogP15.98
Rot. Bonds5

About 6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene

6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene (PubChem CID 130212150) has the molecular formula C55H40S and a molecular weight of 732.99 g/mol. Its IUPAC name is 6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene.

Molecular Properties

Compound Name6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
PubChem CID130212150
Molecular FormulaC55H40S
Molecular Weight732.99 g/mol
Exact Mass732.29
IUPAC Name6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
SMILESC/C=C\C=C/Cc1ccc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccc6cc7sc8ccccc8c7cc6c4-5)c4ccccc34)cc2c1
InChIInChI=1S/C55H40S/c1-4-5-6-7-14-34-21-22-35-23-24-37(30-39(35)29-34)52-41-16-8-10-18-43(41)53(44-19-11-9-17-42(44)52)38-25-27-45-49(31-38)55(2,3)48-28-26-36-32-51-47(33-46(36)54(45)48)40-15-12-13-20-50(40)56-51/h4-13,15-33H,14H2,1-3H3/b5-4-,7-6-
InChIKeyPLPPSOGRDBSKSG-RZSVFLSASA-N
XLogP15.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.99
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene with MolForge

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Related Compounds

6-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
CID 130213484
9,9-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
CID 130212205
9,9-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 130213397
9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene
CID 130226253
9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 118402207
20-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-16,16-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
CID 163604832
22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 130213425
17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130212092
9-(9,10-dinaphthalen-2-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene
CID 58323017
20-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130213446
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798
18-[9,9-dimethyl-6-(10-naphthalen-2-ylanthracen-9-yl)fluoren-2-yl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130214147

Frequently Asked Questions

What is the IUPAC name of 6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene?
The IUPAC name of 6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene (CID 130212150) is 6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene.
What is the SMILES notation for 6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene?
The canonical SMILES for 6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene is C/C=C\C=C/Cc1ccc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccc6cc7sc8ccccc8c7cc6c4-5)c4ccccc34)cc2c1.
What is the InChIKey of 6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene?
The InChIKey is PLPPSOGRDBSKSG-RZSVFLSASA-N. The full InChI is InChI=1S/C55H40S/c1-4-5-6-7-14-34-21-22-35-23-24-37(30-39(35)29-34)52-41-16-8-10-18-43(41)53(44-19-11-9-17-42(44)52)38-25-27-45-49(31-38)55(2,3)48-28-26-36-32-51-47(33-46(36)54(45)48)40-15-12-13-20-50(40)56-51/h4-13,15-33H,14H2,1-3H3/b5-4-,7-6-.
What are the key properties of 6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene?
6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene has a molecular weight of 732.99 g/mol, XLogP of 15.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene is sourced from PubChem (CID 130212150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).