10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine

C54H39NS — CID 89002344

IUPAC10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine
SMILESCC1(C)c2ccccc2-c2c1ccc1c(-c3c4ccccc4c(N4c5ccccc5Sc5ccccc54)c4ccccc34)cc3c(c21)-c1ccccc1C3(C)C
InChIInChI=1S/C54H39NS/c1-53(2)40-23-11-9-21-37(40)49-42(53)30-29-34-39(31-43-50(51(34)49)38-22-10-12-24-41(38)54(43,3)4)48-32-17-5-7-19-35(32)52(36-20-8-6-18-33(36)48)55-44-25-13-15-27-46(44)56-47-28-16-14-26-45(47)55/h5-31H,1-4H3
InChIKeyZDQUXDYTRNDLCO-UHFFFAOYSA-N
MW733.98 g/mol
LogP15.36
Rot. Bonds2

About 10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine

10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine (PubChem CID 89002344) has the molecular formula C54H39NS and a molecular weight of 733.98 g/mol. Its IUPAC name is 10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine.

Molecular Properties

Compound Name10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine
PubChem CID89002344
Molecular FormulaC54H39NS
Molecular Weight733.98 g/mol
Exact Mass733.28
IUPAC Name10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine
SMILESCC1(C)c2ccccc2-c2c1ccc1c(-c3c4ccccc4c(N4c5ccccc5Sc5ccccc54)c4ccccc34)cc3c(c21)-c1ccccc1C3(C)C
InChIInChI=1S/C54H39NS/c1-53(2)40-23-11-9-21-37(40)49-42(53)30-29-34-39(31-43-50(51(34)49)38-22-10-12-24-41(38)54(43,3)4)48-32-17-5-7-19-35(32)52(36-20-8-6-18-33(36)48)55-44-25-13-15-27-46(44)56-47-28-16-14-26-45(47)55/h5-31H,1-4H3
InChIKeyZDQUXDYTRNDLCO-UHFFFAOYSA-N
XLogP15.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.98
LogP ≤ 515.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine with MolForge

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Related Compounds

11-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 91007170
10-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]phenothiazine
CID 59195940
9-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]carbazole
CID 89002353
11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 88549554
12-(10-fluoranthen-3-ylanthracen-9-yl)-9,9,17,17-tetramethylhexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 90923293
10-[10-(9,9-dimethylfluoren-4-yl)-3-methylanthracen-9-yl]phenoxazine
CID 59196124
5-[10-(9,9-dimethylfluoren-4-yl)-3-methylanthracen-9-yl]-10-methylphenazine
CID 59195797
10-[10-(9,9-dimethylacridin-10-yl)anthracen-9-yl]-9,9-dimethylacridine
CID 59399619
5-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-2-ylanthracen-9-yl]-10-methylphenazine
CID 59195181
10-[10-(9,9-dimethylfluoren-3-yl)-3-phenylanthracen-9-yl]-9,9-dimethylacridine
CID 59196351
7,7-dimethyl-5-[10-(2,3,4,5,6-pentamethylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 123260279
10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220851

Frequently Asked Questions

What is the IUPAC name of 10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine?
The IUPAC name of 10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine (CID 89002344) is 10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine.
What is the SMILES notation for 10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine?
The canonical SMILES for 10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine is CC1(C)c2ccccc2-c2c1ccc1c(-c3c4ccccc4c(N4c5ccccc5Sc5ccccc54)c4ccccc34)cc3c(c21)-c1ccccc1C3(C)C.
What is the InChIKey of 10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine?
The InChIKey is ZDQUXDYTRNDLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39NS/c1-53(2)40-23-11-9-21-37(40)49-42(53)30-29-34-39(31-43-50(51(34)49)38-22-10-12-24-41(38)54(43,3)4)48-32-17-5-7-19-35(32)52(36-20-8-6-18-33(36)48)55-44-25-13-15-27-46(44)56-47-28-16-14-26-45(47)55/h5-31H,1-4H3.
What are the key properties of 10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine?
10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine has a molecular weight of 733.98 g/mol, XLogP of 15.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine is sourced from PubChem (CID 89002344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).