2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine

C53H29N3OS — CID 163943154

IUPAC2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4sc5ccc6ccccc6c5c4c3)nc(-c3cc4c5ccccc5c5ccccc5c4c4oc5cc6ccccc6cc5c34)n2)cc1
InChIInChI=1S/C53H29N3OS/c1-2-13-31(14-3-1)51-54-52(34-23-24-45-42(27-34)47-35-17-7-6-12-30(35)22-25-46(47)58-45)56-53(55-51)43-29-40-38-20-9-8-18-36(38)37-19-10-11-21-39(37)48(40)50-49(43)41-26-32-15-4-5-16-33(32)28-44(41)57-50/h1-29H
InChIKeyRSUIUIHELTXTAT-UHFFFAOYSA-N
MW755.90 g/mol
LogP14.91
Rot. Bonds3

About 2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine

2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine (PubChem CID 163943154) has the molecular formula C53H29N3OS and a molecular weight of 755.90 g/mol. Its IUPAC name is 2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine
PubChem CID163943154
Molecular FormulaC53H29N3OS
Molecular Weight755.90 g/mol
Exact Mass755.20
IUPAC Name2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4sc5ccc6ccccc6c5c4c3)nc(-c3cc4c5ccccc5c5ccccc5c4c4oc5cc6ccccc6cc5c34)n2)cc1
InChIInChI=1S/C53H29N3OS/c1-2-13-31(14-3-1)51-54-52(34-23-24-45-42(27-34)47-35-17-7-6-12-30(35)22-25-46(47)58-45)56-53(55-51)43-29-40-38-20-9-8-18-36(38)37-19-10-11-21-39(37)48(40)50-49(43)41-26-32-15-4-5-16-33(32)28-44(41)57-50/h1-29H
InChIKeyRSUIUIHELTXTAT-UHFFFAOYSA-N
XLogP14.91
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.90
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 163425543
2-dibenzothiophen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 164989697
2-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166845319
2-dibenzothiophen-2-yl-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine
CID 163634296
4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940458
2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine
CID 166845145
2-dibenzothiophen-3-yl-4-phenyl-6-[4-[4-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]naphthalen-1-yl]-1,3,5-triazine
CID 165038235
2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 167403122
2-naphthalen-2-yl-4-phenyl-6-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine
CID 174245007
2-naphtho[1,2-b][1]benzofuran-8-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 170305304
2-[4-(4-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenylpyrimidine
CID 166975065
2-naphthalen-2-yl-4-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 139338002

Frequently Asked Questions

What is the IUPAC name of 2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine (CID 163943154) is 2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4sc5ccc6ccccc6c5c4c3)nc(-c3cc4c5ccccc5c5ccccc5c4c4oc5cc6ccccc6cc5c34)n2)cc1.
What is the InChIKey of 2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is RSUIUIHELTXTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H29N3OS/c1-2-13-31(14-3-1)51-54-52(34-23-24-45-42(27-34)47-35-17-7-6-12-30(35)22-25-46(47)58-45)56-53(55-51)43-29-40-38-20-9-8-18-36(38)37-19-10-11-21-39(37)48(40)50-49(43)41-26-32-15-4-5-16-33(32)28-44(41)57-50/h1-29H.
What are the key properties of 2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine?
2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 755.90 g/mol, XLogP of 14.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163943154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).