2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

C49H31N3S — CID 126613502

IUPAC2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(C2Nc3c(ccc4ccc5cc(-n6c7ccccc7c7cc8c9c%10ccccc%10ccc9n(-c9ccccc9)c8cc76)ccc5c34)S2)cc1
InChIInChI=1S/C49H31N3S/c1-3-12-32(13-4-1)49-50-48-45(53-49)26-22-31-19-20-33-27-35(23-24-37(33)46(31)48)52-41-18-10-9-17-38(41)39-28-40-44(29-43(39)52)51(34-14-5-2-6-15-34)42-25-21-30-11-7-8-16-36(30)47(40)42/h1-29,49-50H
InChIKeyWBLGPEDXXKYPPL-UHFFFAOYSA-N
MW693.88 g/mol
LogP13.56
Rot. Bonds3

About 2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 126613502) has the molecular formula C49H31N3S and a molecular weight of 693.88 g/mol. Its IUPAC name is 2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
PubChem CID126613502
Molecular FormulaC49H31N3S
Molecular Weight693.88 g/mol
Exact Mass693.22
IUPAC Name2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(C2Nc3c(ccc4ccc5cc(-n6c7ccccc7c7cc8c9c%10ccccc%10ccc9n(-c9ccccc9)c8cc76)ccc5c34)S2)cc1
InChIInChI=1S/C49H31N3S/c1-3-12-32(13-4-1)49-50-48-45(53-49)26-22-31-19-20-33-27-35(23-24-37(33)46(31)48)52-41-18-10-9-17-38(41)39-28-40-44(29-43(39)52)51(34-14-5-2-6-15-34)42-25-21-30-11-7-8-16-36(30)47(40)42/h1-29,49-50H
InChIKeyWBLGPEDXXKYPPL-UHFFFAOYSA-N
XLogP13.56
TPSA21.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 513.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole with MolForge

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Related Compounds

9-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614209
2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 145261293
16-(4-naphthalen-1-ylphenyl)-12-(9-phenylcarbazol-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 164761193
12-phenyl-16-(3-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 154589180
16-(1,2-diphenylnaphtho[1,2-e]benzimidazol-9-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 134365350
16-naphthalen-2-yl-12-(3-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 147057868
2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167453324
16-(3-naphthalen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 174232921
7-(4-carbazol-9-ylphenyl)-5-phenanthren-2-ylindolo[2,3-b]carbazole
CID 134168535
2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
CID 126614495
12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130184193
16-(1,2-diphenylnaphtho[1,2-e]benzimidazol-10-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 134365246

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The IUPAC name of 2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (CID 126613502) is 2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The canonical SMILES for 2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is c1ccc(C2Nc3c(ccc4ccc5cc(-n6c7ccccc7c7cc8c9c%10ccccc%10ccc9n(-c9ccccc9)c8cc76)ccc5c34)S2)cc1.
What is the InChIKey of 2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The InChIKey is WBLGPEDXXKYPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3S/c1-3-12-32(13-4-1)49-50-48-45(53-49)26-22-31-19-20-33-27-35(23-24-37(33)46(31)48)52-41-18-10-9-17-38(41)39-28-40-44(29-43(39)52)51(34-14-5-2-6-15-34)42-25-21-30-11-7-8-16-36(30)47(40)42/h1-29,49-50H.
What are the key properties of 2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 693.88 g/mol, XLogP of 13.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 126613502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).