2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole

C44H29NS — CID 58411739

IUPAC2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4cc5ccccc5c5ccccc45)c3cc21
InChIInChI=1S/C44H29NS/c1-44(2)37-20-10-9-17-30(37)33-24-35-36(25-38(33)44)41(34-23-26-13-3-4-14-27(26)28-15-5-6-16-29(28)34)31-18-7-8-19-32(31)42(35)43-45-39-21-11-12-22-40(39)46-43/h3-25H,1-2H3
InChIKeyQMEYZOFDMIMMOV-UHFFFAOYSA-N
MW603.79 g/mol
LogP12.55
Rot. Bonds2

About 2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole

2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole (PubChem CID 58411739) has the molecular formula C44H29NS and a molecular weight of 603.79 g/mol. Its IUPAC name is 2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole
PubChem CID58411739
Molecular FormulaC44H29NS
Molecular Weight603.79 g/mol
Exact Mass603.20
IUPAC Name2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4cc5ccccc5c5ccccc45)c3cc21
InChIInChI=1S/C44H29NS/c1-44(2)37-20-10-9-17-30(37)33-24-35-36(25-38(33)44)41(34-23-26-13-3-4-14-27(26)28-15-5-6-16-29(28)34)31-18-7-8-19-32(31)42(35)43-45-39-21-11-12-22-40(39)46-43/h3-25H,1-2H3
InChIKeyQMEYZOFDMIMMOV-UHFFFAOYSA-N
XLogP12.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-1,3-benzothiazole
CID 58411783
2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole
CID 59194958
2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole
CID 58411825
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole
CID 59196632
2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole
CID 58411964
6-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]chrysene
CID 59194713
2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
CID 59194788
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
10,10-dimethylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;ethane
CID 90782904
2-[3-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411898
2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole;2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole;2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole
CID 162132113
2-(10-benzo[a]anthracen-5-ylanthracen-9-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluorene
CID 123157608

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole?
The IUPAC name of 2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole (CID 58411739) is 2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole is CC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4cc5ccccc5c5ccccc45)c3cc21.
What is the InChIKey of 2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole?
The InChIKey is QMEYZOFDMIMMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NS/c1-44(2)37-20-10-9-17-30(37)33-24-35-36(25-38(33)44)41(34-23-26-13-3-4-14-27(26)28-15-5-6-16-29(28)34)31-18-7-8-19-32(31)42(35)43-45-39-21-11-12-22-40(39)46-43/h3-25H,1-2H3.
What are the key properties of 2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole?
2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole has a molecular weight of 603.79 g/mol, XLogP of 12.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole is sourced from PubChem (CID 58411739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).