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

C50H33NS — CID 58411783

IUPAC2-[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
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccccc4c(-c4cc5ccccc5c5ccccc45)c3cc21
InChIInChI=1S/C50H33NS/c1-50(2)43-20-10-9-17-36(43)39-28-41-42(29-44(39)50)48(40-27-32-13-3-4-14-33(32)34-15-5-6-16-35(34)40)38-19-8-7-18-37(38)47(41)30-23-25-31(26-24-30)49-51-45-21-11-12-22-46(45)52-49/h3-29H,1-2H3
InChIKeyNJPCIDQTRDRXQU-UHFFFAOYSA-N
MW679.89 g/mol
LogP14.22
Rot. Bonds3

About 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

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 (PubChem CID 58411783) has the molecular formula C50H33NS and a molecular weight of 679.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID58411783
Molecular FormulaC50H33NS
Molecular Weight679.89 g/mol
Exact Mass679.23
IUPAC Name2-[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
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccccc4c(-c4cc5ccccc5c5ccccc45)c3cc21
InChIInChI=1S/C50H33NS/c1-50(2)43-20-10-9-17-36(43)39-28-41-42(29-44(39)50)48(40-27-32-13-3-4-14-33(32)34-15-5-6-16-35(34)40)38-19-8-7-18-37(38)47(41)30-23-25-31(26-24-30)49-51-45-21-11-12-22-46(45)52-49/h3-29H,1-2H3
InChIKeyNJPCIDQTRDRXQU-UHFFFAOYSA-N
XLogP14.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.89
LogP ≤ 514.22
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-[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 with MolForge

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Related Compounds

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
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-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
CID 59194788
2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole
CID 59194958
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
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
10-(9,9-dimethylfluoren-2-yl)-2-phenanthren-9-yl-9-phenylanthracene
CID 140863269
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole
CID 59196632
6-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]chrysene
CID 59194713
N-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 166918119
11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene
CID 140724348
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccccc4c(-c4cc5ccccc5c5ccccc45)c3cc21.
What is the InChIKey of 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?
The InChIKey is NJPCIDQTRDRXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NS/c1-50(2)43-20-10-9-17-36(43)39-28-41-42(29-44(39)50)48(40-27-32-13-3-4-14-33(32)34-15-5-6-16-35(34)40)38-19-8-7-18-37(38)47(41)30-23-25-31(26-24-30)49-51-45-21-11-12-22-46(45)52-49/h3-29H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 679.89 g/mol, XLogP of 14.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58411783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).